Compound 4418-61-5

CAT: 0931-TPL0180-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0931-TPL0180-01Size:1 g

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CAS Number

4418-61-5

Purity

0.9861

Bioactivity

Compound 4418-61-5, with CAS No. 4418-61-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 4418-61-5 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.

Smiles

NC1=NN=NN1

Molecular Formula

CH3N5

Molecular Weight

85.068

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Aminotetrazole

CAS Number	4418-61-5
PubChem CID	20467
IUPAC Name	2H-tetrazol-5-amine
Molecular Formula	CH3N5
Molecular Weight	85.07
XLogP	-0.9
Topological Polar Surface Area	80.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	6
Formal Charge	0
Complexity	43

SMILES

C1(=NNN=N1)N

InChI

InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)

InChIKey

ULRPISSMEBPJLN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4418-61-5

CID: 20467

Formula: CH3N5

MW: 85.07

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	85.07
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	85.03884512
Monoisotopic Mass	85.03884512
Topological Polar Surface Area	80.5 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	43.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
AR-T02116-01	Ticagrelor Related Compound 61
071-42	Compound 5
GTR19154453	New compound 5
RG-T052022-01	Tetradecane Related Compound 5
GTR19278803-01	Compound 1448363-50-5
GTR19278236-01	Compound 1174662-63-5
AR-D06983-01	DCU Related Compound 5
AR-C08967-01	Cytidine Related Compound 5
AR-C01835-01	Cefmetazole Related Compound 5
AR-S01794-01	Sorafenib related compound 5

Compound 4418-61-5

Chemical Information

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