3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C18H21F3N4O2S — CID 17493540

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H21F3N4O2S/c1-27-14-6-4-12(5-7-14)16-22-23-17(28)25(16)10-8-15(26)24-9-2-3-13(11-24)18(19,20)21/h4-7,13H,2-3,8-11H2,1H3,(H,23,28)
InChIKeySCPNLYFHIDRWAX-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.81
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 17493540) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID17493540
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H21F3N4O2S/c1-27-14-6-4-12(5-7-14)16-22-23-17(28)25(16)10-8-15(26)24-9-2-3-13(11-24)18(19,20)21/h4-7,13H,2-3,8-11H2,1H3,(H,23,28)
InChIKeySCPNLYFHIDRWAX-UHFFFAOYSA-N
XLogP3.81
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 17493540) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is SCPNLYFHIDRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-27-14-6-4-12(5-7-14)16-22-23-17(28)25(16)10-8-15(26)24-9-2-3-13(11-24)18(19,20)21/h4-7,13H,2-3,8-11H2,1H3,(H,23,28).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 414.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 17493540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).