3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid

C18H15ClN4O3 — CID 167860031

IUPAC3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2cn(-c3ccccc3Cl)nn2)c1
InChIInChI=1S/C18H15ClN4O3/c19-14-6-1-2-7-16(14)23-11-15(21-22-23)17(24)20-9-8-12-4-3-5-13(10-12)18(25)26/h1-7,10-11H,8-9H2,(H,20,24)(H,25,26)
InChIKeyQGXMMPAHAOXOKE-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.59
Rot. Bonds6

About 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid

3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 167860031) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID167860031
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)c2cn(-c3ccccc3Cl)nn2)c1
InChIInChI=1S/C18H15ClN4O3/c19-14-6-1-2-7-16(14)23-11-15(21-22-23)17(24)20-9-8-12-4-3-5-13(10-12)18(25)26/h1-7,10-11H,8-9H2,(H,20,24)(H,25,26)
InChIKeyQGXMMPAHAOXOKE-UHFFFAOYSA-N
XLogP2.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253058
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
3-[2-(pyrazine-2-carbonylamino)ethyl]benzoic acid
CID 63795096
3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
CID 63794751
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-[2-[(5-chlorofuran-2-carbonyl)amino]ethyl]benzoic acid
CID 63795812
1-(2-chlorophenyl)-N'-(3-fluorophenyl)triazole-4-carbohydrazide
CID 141406259
1-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 51100081
3-[2-[(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)amino]ethyl]benzoic acid
CID 99781385
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid (CID 167860031) is 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)c2cn(-c3ccccc3Cl)nn2)c1.
What is the InChIKey of 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QGXMMPAHAOXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-14-6-1-2-7-16(14)23-11-15(21-22-23)17(24)20-9-8-12-4-3-5-13(10-12)18(25)26/h1-7,10-11H,8-9H2,(H,20,24)(H,25,26).
What are the key properties of 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 370.80 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 167860031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).