2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide

C12H11BrN6O — CID 115459165

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)Cn2cc(CN)nn2)c(Br)c1
InChIInChI=1S/C12H11BrN6O/c13-10-3-8(4-14)1-2-11(10)16-12(20)7-19-6-9(5-15)17-18-19/h1-3,6H,5,7,15H2,(H,16,20)
InChIKeyQVXTWPPEKSYEMU-UHFFFAOYSA-N
MW335.17 g/mol
LogP1.01
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide (PubChem CID 115459165) has the molecular formula C12H11BrN6O and a molecular weight of 335.17 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide
PubChem CID115459165
Molecular FormulaC12H11BrN6O
Molecular Weight335.17 g/mol
Exact Mass334.02
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)Cn2cc(CN)nn2)c(Br)c1
InChIInChI=1S/C12H11BrN6O/c13-10-3-8(4-14)1-2-11(10)16-12(20)7-19-6-9(5-15)17-18-19/h1-3,6H,5,7,15H2,(H,16,20)
InChIKeyQVXTWPPEKSYEMU-UHFFFAOYSA-N
XLogP1.01
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-[4-(aminomethyl)triazol-1-yl]-N-(5-bromo-2-methoxyphenyl)acetamide
CID 115459682
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide (CID 115459165) is 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)Cn2cc(CN)nn2)c(Br)c1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide?
The InChIKey is QVXTWPPEKSYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6O/c13-10-3-8(4-14)1-2-11(10)16-12(20)7-19-6-9(5-15)17-18-19/h1-3,6H,5,7,15H2,(H,16,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide has a molecular weight of 335.17 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(2-bromo-4-cyanophenyl)acetamide is sourced from PubChem (CID 115459165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).