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

C18H17F3N6OS — CID 56546969

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 56546969) has the molecular formula C18H17F3N6OS and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 56546969
• Molecular Formula: C18H17F3N6OS
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.11
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NCc2n[nH]c(=S)n2C2CC2)cnn1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C18H17F3N6OS/c1-10-14(8-23-27(10)13-4-2-3-11(7-13)18(19,20)21)16(28)22-9-15-24-25-17(29)26(15)12-5-6-12/h2-4,7-8,12H,5-6,9H2,1H3,(H,22,28)(H,25,29)
• InChIKey: RDRUJODYVMOHTH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 56546969) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

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

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2n[nH]c(=S)n2C2CC2)cnn1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is RDRUJODYVMOHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6OS/c1-10-14(8-23-27(10)13-4-2-3-11(7-13)18(19,20)21)16(28)22-9-15-24-25-17(29)26(15)12-5-6-12/h2-4,7-8,12H,5-6,9H2,1H3,(H,22,28)(H,25,29).

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).