1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid

C10H7ClN4O4 — CID 55135385

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H7ClN4O4/c11-7-2-1-6(9(3-7)15(18)19)4-14-5-8(10(16)17)12-13-14/h1-3,5H,4H2,(H,16,17)
InChIKeyCMGMRRYBSWANGT-UHFFFAOYSA-N
MW282.64 g/mol
LogP1.59
Rot. Bonds4

About 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid

1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 55135385) has the molecular formula C10H7ClN4O4 and a molecular weight of 282.64 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
PubChem CID55135385
Molecular FormulaC10H7ClN4O4
Molecular Weight282.64 g/mol
Exact Mass282.02
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H7ClN4O4/c11-7-2-1-6(9(3-7)15(18)19)4-14-5-8(10(16)17)12-13-14/h1-3,5H,4H2,(H,16,17)
InChIKeyCMGMRRYBSWANGT-UHFFFAOYSA-N
XLogP1.59
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
3-nitro-4-[[4-(4-phenylphenyl)triazol-1-yl]methyl]benzoic acid
CID 51355427
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
4-[[4-[4-(2-carboxyphenyl)phenyl]triazol-1-yl]methyl]-3-nitrobenzoic acid
CID 66571764
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082286
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid (CID 55135385) is 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is CMGMRRYBSWANGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4/c11-7-2-1-6(9(3-7)15(18)19)4-14-5-8(10(16)17)12-13-14/h1-3,5H,4H2,(H,16,17).
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid?
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 282.64 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55135385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).