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CAT: 0926-JDC17985-04Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-JDC17985-04Size:250 mg

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CAS Number

1334179-85-9

MDL Number

MFCD29918287

Smiles

CC (C) (C) N1C=C (N=N1) CN (CC2=CN (N=N2) CC (=O) O) CC3=CN (N=N3) C (C) (C) C

Molecular Formula

C19H30N10O2

Molecular Weight

430.51 g/mol

Controlled

Chemical Information

2-(4-((Bis((1-tert-butyl-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid

CAS Number	1334179-85-9
PubChem CID	56655929
IUPAC Name	2-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]acetic acid
Molecular Formula	C19H30N10O2
Molecular Weight	430.5
XLogP	-2.6
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Heavy Atom Count	31
Formal Charge	0
Complexity	573

SMILES

CC(C)(C)N1C=C(N=N1)CN(CC2=CN(N=N2)CC(=O)O)CC3=CN(N=N3)C(C)(C)C

InChI

InChI=1S/C19H30N10O2/c1-18(2,3)28-11-15(21-24-28)8-26(7-14-10-27(23-20-14)13-17(30)31)9-16-12-29(25-22-16)19(4,5)6/h10-12H,7-9,13H2,1-6H3,(H,30,31)

InChIKey

MGQYHUDOWOGSQI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1334179-85-9

CID: 56655929

Formula: C19H30N10O2

MW: 430.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	430.5
XLogP3	-2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	430.25532024
Monoisotopic Mass	430.25532024
Topological Polar Surface Area	133 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	573
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