1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide

C17H11ClN4O3 — CID 146132210

IUPAC1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)OC2)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H11ClN4O3/c18-11-2-1-3-13(6-11)22-8-15(20-21-22)16(23)19-12-5-4-10-9-25-17(24)14(10)7-12/h1-8H,9H2,(H,19,23)
InChIKeyHKDMMQIZLMRAIS-UHFFFAOYSA-N
MW354.75 g/mol
LogP2.84
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide

1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide (PubChem CID 146132210) has the molecular formula C17H11ClN4O3 and a molecular weight of 354.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide
PubChem CID146132210
Molecular FormulaC17H11ClN4O3
Molecular Weight354.75 g/mol
Exact Mass354.05
IUPAC Name1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)OC2)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H11ClN4O3/c18-11-2-1-3-13(6-11)22-8-15(20-21-22)16(23)19-12-5-4-10-9-25-17(24)14(10)7-12/h1-8H,9H2,(H,19,23)
InChIKeyHKDMMQIZLMRAIS-UHFFFAOYSA-N
XLogP2.84
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-oxo-1H-2-benzofuran-5-yl)pyridine-4-carboxamide
CID 571616
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
3-chloro-5-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 146121578
N-[3-(furan-2-carbonylamino)phenyl]-1-phenyltriazole-4-carboxamide
CID 46576505
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
1-(3-methylphenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]triazole-4-carboxamide
CID 71880566
N-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-1-phenyltriazole-4-carboxamide
CID 87028248
1-phenyl-N-(1H-pyrazol-4-yl)triazole-4-carboxamide
CID 43429821
methyl 1-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]triazole-4-carboxylate
CID 119051518
5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide
CID 46973153

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide (CID 146132210) is 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide is O=C(Nc1ccc2c(c1)C(=O)OC2)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide?
The InChIKey is HKDMMQIZLMRAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3/c18-11-2-1-3-13(6-11)22-8-15(20-21-22)16(23)19-12-5-4-10-9-25-17(24)14(10)7-12/h1-8H,9H2,(H,19,23).
What are the key properties of 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide?
1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide has a molecular weight of 354.75 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-oxo-1H-2-benzofuran-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 146132210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).