5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid

C16H13ClN4O3 — CID 174218490

IUPAC5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
SMILESNC(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C16H13ClN4O3/c17-11-8-10(9-4-2-1-3-5-9)6-7-16(11,15(18)24)13-12(14(22)23)19-21-20-13/h1-8,11H,(H2,18,24)(H,22,23)(H,19,20,21)
InChIKeyMEKGDHMRZTWNAU-UHFFFAOYSA-N
MW344.76 g/mol
LogP1.49
Rot. Bonds4

About 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid

5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid (PubChem CID 174218490) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
PubChem CID174218490
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
SMILESNC(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C16H13ClN4O3/c17-11-8-10(9-4-2-1-3-5-9)6-7-16(11,15(18)24)13-12(14(22)23)19-21-20-13/h1-8,11H,(H2,18,24)(H,22,23)(H,19,20,21)
InChIKeyMEKGDHMRZTWNAU-UHFFFAOYSA-N
XLogP1.49
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
CID 174218444
6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 126737103
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991470
2-(6-chloro-6-methyl-3-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 174698946
5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid
CID 171057021
1-(2-bromophenyl)-1-[1-methyl-4-phenyl-6-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]urea
CID 174506502
1-ethyl-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175370493
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
CID 88638911
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
6,6-diamino-3-(3-carboxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70193751
5-[(E)-2-phenylethenyl]-2H-triazole-4-carboxylic acid
CID 139449286
6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468

Frequently Asked Questions

What is the IUPAC name of 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid (CID 174218490) is 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid is NC(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1Cl.
What is the InChIKey of 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is MEKGDHMRZTWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-11-8-10(9-4-2-1-3-5-9)6-7-16(11,15(18)24)13-12(14(22)23)19-21-20-13/h1-8,11H,(H2,18,24)(H,22,23)(H,19,20,21).
What are the key properties of 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 344.76 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carbamoyl-6-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 174218490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).