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

C9H7ClN4O2 — CID 116817604

IUPAC5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESNc1nc(C(=O)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O2/c10-5-1-3-6(4-2-5)14-9(11)12-7(13-14)8(15)16/h1-4H,(H,15,16)(H2,11,12,13)
InChIKeyRXGZEWZWXVYEGJ-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.20
Rot. Bonds2

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

5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 116817604) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID116817604
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESNc1nc(C(=O)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O2/c10-5-1-3-6(4-2-5)14-9(11)12-7(13-14)8(15)16/h1-4H,(H,15,16)(H2,11,12,13)
InChIKeyRXGZEWZWXVYEGJ-UHFFFAOYSA-N
XLogP1.20
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597
5-amino-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817607
5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 14531295
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
2-[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]acetic acid
CID 115069490
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid (CID 116817604) is 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid is Nc1nc(C(=O)O)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RXGZEWZWXVYEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-5-1-3-6(4-2-5)14-9(11)12-7(13-14)8(15)16/h1-4H,(H,15,16)(H2,11,12,13).
What are the key properties of 5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid?
5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 1.20, 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-chlorophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 116817604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).