2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide

C15H16N4O2S — CID 99628954

IUPAC2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide
SMILESCCc1oc2ccccc2c1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C15H16N4O2S/c1-3-10-13(9-6-4-5-7-11(9)21-10)14(20)16-8-12-17-18-15(22)19(12)2/h4-7H,3,8H2,1-2H3,(H,16,20)(H,18,22)
InChIKeyFITZVXYLQXZMQS-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.72
Rot. Bonds4

About 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide

2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 99628954) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide
PubChem CID99628954
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide
SMILESCCc1oc2ccccc2c1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C15H16N4O2S/c1-3-10-13(9-6-4-5-7-11(9)21-10)14(20)16-8-12-17-18-15(22)19(12)2/h4-7H,3,8H2,1-2H3,(H,16,20)(H,18,22)
InChIKeyFITZVXYLQXZMQS-UHFFFAOYSA-N
XLogP2.72
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide (CID 99628954) is 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide is CCc1oc2ccccc2c1C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide?
The InChIKey is FITZVXYLQXZMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-10-13(9-6-4-5-7-11(9)21-10)14(20)16-8-12-17-18-15(22)19(12)2/h4-7H,3,8H2,1-2H3,(H,16,20)(H,18,22).
What are the key properties of 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide?
2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 99628954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).