N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide

C18H21F3N4O3S — CID 56537635

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide (PubChem CID 56537635) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
• PubChem CID: 56537635
• Molecular Formula: C18H21F3N4O3S
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.13
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
• SMILES: COc1cc(CCC(=O)NCc2n[nH]c(=S)n2C2CC2)ccc1OCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3S/c1-27-14-8-11(2-6-13(14)28-10-18(19,20)21)3-7-16(26)22-9-15-23-24-17(29)25(15)12-4-5-12/h2,6,8,12H,3-5,7,9-10H2,1H3,(H,22,26)(H,24,29)
• InChIKey: GPKUUIABJACDJZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	3.47
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]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide (CID 56537635) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide.

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

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide is COc1cc(CCC(=O)NCc2n[nH]c(=S)n2C2CC2)ccc1OCC(F)(F)F.

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

The InChIKey is GPKUUIABJACDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-27-14-8-11(2-6-13(14)28-10-18(19,20)21)3-7-16(26)22-9-15-23-24-17(29)25(15)12-4-5-12/h2,6,8,12H,3-5,7,9-10H2,1H3,(H,22,26)(H,24,29).

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide has a molecular weight of 430.45 g/mol, XLogP of 3.47, 9 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]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide is sourced from PubChem (CID 56537635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).