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

C16H17F3N4OS — CID 102558540

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

N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 102558540) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 102558540
• Molecular Formula: C16H17F3N4OS
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.11
• IUPAC Name: N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1n[nH]c(=S)n1CCNC(=O)C1CC1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C16H17F3N4OS/c1-9-21-22-15(25)23(9)6-5-20-14(24)13-8-12(13)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-13H,5-6,8H2,1H3,(H,20,24)(H,22,25)
• InChIKey: QJLDZYGTAQZLHG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.40
LogP ≤ 5	3.19
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-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 102558540) is N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cc1n[nH]c(=S)n1CCNC(=O)C1CC1c1cccc(C(F)(F)F)c1.

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

The InChIKey is QJLDZYGTAQZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-9-21-22-15(25)23(9)6-5-20-14(24)13-8-12(13)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-13H,5-6,8H2,1H3,(H,20,24)(H,22,25).

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

N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 370.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102558540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).