2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide

C19H17F3N4O2S — CID 5055531

IUPAC2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N4O2S/c1-28-15-7-5-12(6-8-15)9-17(27)23-11-16-24-25-18(29)26(16)14-4-2-3-13(10-14)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,25,29)
InChIKeyWXWFGBMKYZKRDU-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.82
Rot. Bonds6

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

2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 5055531) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID5055531
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N4O2S/c1-28-15-7-5-12(6-8-15)9-17(27)23-11-16-24-25-18(29)26(16)14-4-2-3-13(10-14)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,25,29)
InChIKeyWXWFGBMKYZKRDU-UHFFFAOYSA-N
XLogP3.82
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 1448423
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
4-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56577484
3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 155775139
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414
N-[(4-methoxyphenyl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 17474210
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911971

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide (CID 5055531) is 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide is COc1ccc(CC(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is WXWFGBMKYZKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-28-15-7-5-12(6-8-15)9-17(27)23-11-16-24-25-18(29)26(16)14-4-2-3-13(10-14)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,25,29).
What are the key properties of 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide?
2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 422.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 5055531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).