5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide

C18H14N4O3 — CID 46973153

IUPAC5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide
SMILESCc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C18H14N4O3/c1-11-16(22(21-20-11)14-5-3-2-4-6-14)17(23)19-13-7-8-15-12(9-13)10-25-18(15)24/h2-9H,10H2,1H3,(H,19,23)
InChIKeyRVHILSPMDTUHBF-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.50
Rot. Bonds3

About 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide

5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide (PubChem CID 46973153) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide
PubChem CID46973153
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide
SMILESCc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C18H14N4O3/c1-11-16(22(21-20-11)14-5-3-2-4-6-14)17(23)19-13-7-8-15-12(9-13)10-25-18(15)24/h2-9H,10H2,1H3,(H,19,23)
InChIKeyRVHILSPMDTUHBF-UHFFFAOYSA-N
XLogP2.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R)-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide (CID 46973153) is 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide is Cc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide?
The InChIKey is RVHILSPMDTUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-11-16(22(21-20-11)14-5-3-2-4-6-14)17(23)19-13-7-8-15-12(9-13)10-25-18(15)24/h2-9H,10H2,1H3,(H,19,23).
What are the key properties of 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide?
5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46973153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).