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CAT: 0127-OR1078690-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1078690-01Size:250 mg

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CAS Number

2378619-75-9

Synonyms

3-[ (Biphenyl-4-ylmethyl) thio]-6-methyl-1,2,4,5-tetrazine / 3-[[[1,1'-Biphenyl]-4-ylmethyl]thio]-6-methyl-1,2,4,5-tetrazine

Purity

>98.0%

Smiles

CC1=NN=C (N=N1) SCC2=CC=C (C=C2) C3=CC=CC=C3

Chemical Information

3-(([1,1'-Biphenyl]-4-ylmethyl)thio)-6-methyl-1,2,4,5-tetrazine

CAS Number	2378619-75-9
PubChem CID	164185575
IUPAC Name	3-methyl-6-[(4-phenylphenyl)methylsulfanyl]-1,2,4,5-tetrazine
Molecular Formula	C16H14N4S
Molecular Weight	294.4
XLogP	3
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	293

SMILES

CC1=NN=C(N=N1)SCC2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H14N4S/c1-12-17-19-16(20-18-12)21-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10H,11H2,1H3

InChIKey

YATUIOCNNCZRCH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2378619-75-9

CID: 164185575

Formula: C16H14N4S

MW: 294.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	294.4
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	294.09391764
Monoisotopic Mass	294.09391764
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	293
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

Catalog	Name
BUP06027-01	Tz-Thalidomide
BUP05660-01	Bz- (Me) Tz-NHS
OR1025242-01	Polystyrene-B-Polybutadiene-B-Polystyrene
BUP12194-01	Aureusimine B
BUP07323-01	Bryonamide B
BUP03385-01	Eupalinolide B
BUP02925-01	Forsythoside B
BUP02681-01	Vincetoxicoside B
BUP22050	Sculponeatin B
BUP21956	Pteroside B