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

C16H15F3N6O2S — CID 56577484

IUPAC4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H15F3N6O2S/c1-24-12(21-22-15(24)28)7-20-14(26)13-11(27-2)8-25(23-13)10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,26)(H,22,28)
InChIKeyBKAMLFROQLFXET-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.62
Rot. Bonds5

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

4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 56577484) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID56577484
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H15F3N6O2S/c1-24-12(21-22-15(24)28)7-20-14(26)13-11(27-2)8-25(23-13)10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,26)(H,22,28)
InChIKeyBKAMLFROQLFXET-UHFFFAOYSA-N
XLogP2.62
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55577176
4-methoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55613810
N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365
N-[4-(ethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55802087
methyl 2-[[4-[[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoyl]amino]acetate
CID 55509890
N-[4-(diethylcarbamoyl)phenyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622491
2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
CID 5055531
4-methoxy-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55867730
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55692824
N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55795979
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 55511006
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 56577484) is 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is BKAMLFROQLFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-24-12(21-22-15(24)28)7-20-14(26)13-11(27-2)8-25(23-13)10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,26)(H,22,28).
What are the key properties of 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 56577484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).