5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide

C11H9ClN6O — CID 14033032

IUPAC5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide
SMILESN#Cc1cc(Cn2nnc(C(N)=O)c2N)ccc1Cl
InChIInChI=1S/C11H9ClN6O/c12-8-2-1-6(3-7(8)4-13)5-18-10(14)9(11(15)19)16-17-18/h1-3H,5,14H2,(H2,15,19)
InChIKeyHIVGKPPWBNYDSG-UHFFFAOYSA-N
MW276.69 g/mol
LogP0.53
Rot. Bonds3

About 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide

5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide (PubChem CID 14033032) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide
PubChem CID14033032
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide
SMILESN#Cc1cc(Cn2nnc(C(N)=O)c2N)ccc1Cl
InChIInChI=1S/C11H9ClN6O/c12-8-2-1-6(3-7(8)4-13)5-18-10(14)9(11(15)19)16-17-18/h1-3H,5,14H2,(H2,15,19)
InChIKeyHIVGKPPWBNYDSG-UHFFFAOYSA-N
XLogP0.53
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide (CID 14033032) is 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide is N#Cc1cc(Cn2nnc(C(N)=O)c2N)ccc1Cl.
What is the InChIKey of 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide?
The InChIKey is HIVGKPPWBNYDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c12-8-2-1-6(3-7(8)4-13)5-18-10(14)9(11(15)19)16-17-18/h1-3H,5,14H2,(H2,15,19).
What are the key properties of 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide has a molecular weight of 276.69 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 14033032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).