N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide

C₁₆H₁₈N₄O₂S — CID 95907881

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide (PubChem CID 95907881) has the molecular formula C₁₆H₁₈N₄O₂S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
• PubChem CID: 95907881
• Molecular Formula: C₁₆H₁₈N₄O₂S
• Molecular Weight: 330.41 g/mol
• Exact Mass: 330.12
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)C1(O)Cc2ccccc2C1
• InChI: InChI=1S/C16H18N4O2S/c21-14(16(22)7-10-3-1-2-4-11(10)8-16)17-9-13-18-19-15(23)20(13)12-5-6-12/h1-4,12,22H,5-9H2,(H,17,21)(H,19,23)
• InChIKey: GRVBMQIPPCCJIQ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 82.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.41
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide (CID 95907881) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1(O)Cc2ccccc2C1.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?

The InChIKey is GRVBMQIPPCCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-14(16(22)7-10-3-1-2-4-11(10)8-16)17-9-13-18-19-15(23)20(13)12-5-6-12/h1-4,12,22H,5-9H2,(H,17,21)(H,19,23).

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 95907881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 95907881 — identifiers, structure, computed properties (public domain)

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