5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid

C10H9ClN4O2 — CID 46948721

IUPAC5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
SMILESNc1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O2/c11-7-3-1-6(2-4-7)5-15-9(12)8(10(16)17)13-14-15/h1-4H,5,12H2,(H,16,17)
InChIKeyQSPJXLIMGYQPOD-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.26
Rot. Bonds3

About 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid

5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 46948721) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID46948721
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
SMILESNc1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O2/c11-7-3-1-6(2-4-7)5-15-9(12)8(10(16)17)13-14-15/h1-4H,5,12H2,(H,16,17)
InChIKeyQSPJXLIMGYQPOD-UHFFFAOYSA-N
XLogP1.26
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
CID 118862569
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
5-amino-1-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 7385971
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969
[4-[[5-amino-4-(1-aminoethenyl)triazol-1-yl]methyl]-2,6-dichlorophenyl]-(4-chlorophenyl)methanone
CID 58183906
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid (CID 46948721) is 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid is Nc1c(C(=O)O)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is QSPJXLIMGYQPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-7-3-1-6(2-4-7)5-15-9(12)8(10(16)17)13-14-15/h1-4H,5,12H2,(H,16,17).
What are the key properties of 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 46948721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).