5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C10H9ClN4O2 — CID 116817607

IUPAC5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1nc(C(=O)O)nc1N
InChIInChI=1S/C10H9ClN4O2/c1-5-4-6(11)2-3-7(5)15-10(12)13-8(14-15)9(16)17/h2-4H,1H3,(H,16,17)(H2,12,13,14)
InChIKeyKVUWXCQYFIORFL-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.51
Rot. Bonds2

About 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid

5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 116817607) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID116817607
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1nc(C(=O)O)nc1N
InChIInChI=1S/C10H9ClN4O2/c1-5-4-6(11)2-3-7(5)15-10(12)13-8(14-15)9(16)17/h2-4H,1H3,(H,16,17)(H2,12,13,14)
InChIKeyKVUWXCQYFIORFL-UHFFFAOYSA-N
XLogP1.51
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652305
1-(4-chloro-2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652302
5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817604
5-amino-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 82119560
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
3-(4-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480999
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652683

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 116817607) is 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1cc(Cl)ccc1-n1nc(C(=O)O)nc1N.
What is the InChIKey of 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KVUWXCQYFIORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-5-4-6(11)2-3-7(5)15-10(12)13-8(14-15)9(16)17/h2-4H,1H3,(H,16,17)(H2,12,13,14).
What are the key properties of 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 116817607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).