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

C20H19N5O3S — CID 56577299

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

N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 56577299) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 56577299
• Molecular Formula: C20H19N5O3S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cn1c(CNC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)n[nH]c1=S
• InChI: InChI=1S/C20H19N5O3S/c1-25-17(23-24-20(25)29)11-21-18(26)13-6-4-7-14(9-13)22-19(27)16-10-12-5-2-3-8-15(12)28-16/h2-9,16H,10-11H2,1H3,(H,21,26)(H,22,27)(H,24,29)
• InChIKey: MUMAVWVTVRASTH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 56577299) is N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cn1c(CNC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)n[nH]c1=S.

What is the InChIKey of N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is MUMAVWVTVRASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-25-17(23-24-20(25)29)11-21-18(26)13-6-4-7-14(9-13)22-19(27)16-10-12-5-2-3-8-15(12)28-16/h2-9,16H,10-11H2,1H3,(H,21,26)(H,22,27)(H,24,29).

What are the key properties of N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56577299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).