N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C17H17F3N4OS — CID 102556905

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 102556905) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 102556905
• Molecular Formula: C17H17F3N4OS
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.11
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)C1CC1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C17H17F3N4OS/c18-17(19,20)10-3-1-2-9(6-10)12-7-13(12)15(25)21-8-14-22-23-16(26)24(14)11-4-5-11/h1-3,6,11-13H,4-5,7-8H2,(H,21,25)(H,23,26)
• InChIKey: LLKBVCRBLSZGBE-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 102556905) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CC1c1cccc(C(F)(F)F)c1.

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

The InChIKey is LLKBVCRBLSZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c18-17(19,20)10-3-1-2-9(6-10)12-7-13(12)15(25)21-8-14-22-23-16(26)24(14)11-4-5-11/h1-3,6,11-13H,4-5,7-8H2,(H,21,25)(H,23,26).

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).