2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C19H16F3N5OS — CID 3167420

IUPAC2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(CNc3cccc(C(F)(F)F)c3)nnc2SCC#N)cc1
InChIInChI=1S/C19H16F3N5OS/c1-28-16-7-5-15(6-8-16)27-17(25-26-18(27)29-10-9-23)12-24-14-4-2-3-13(11-14)19(20,21)22/h2-8,11,24H,10,12H2,1H3
InChIKeyMJEOICZLUMNPCF-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.52
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3167420) has the molecular formula C19H16F3N5OS and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3167420
Molecular FormulaC19H16F3N5OS
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-n2c(CNc3cccc(C(F)(F)F)c3)nnc2SCC#N)cc1
InChIInChI=1S/C19H16F3N5OS/c1-28-16-7-5-15(6-8-16)27-17(25-26-18(27)29-10-9-23)12-24-14-4-2-3-13(11-14)19(20,21)22/h2-8,11,24H,10,12H2,1H3
InChIKeyMJEOICZLUMNPCF-UHFFFAOYSA-N
XLogP4.52
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3140216
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1136030
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 3135893
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3135931
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
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
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7452857
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3167420) is 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1ccc(-n2c(CNc3cccc(C(F)(F)F)c3)nnc2SCC#N)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is MJEOICZLUMNPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5OS/c1-28-16-7-5-15(6-8-16)27-17(25-26-18(27)29-10-9-23)12-24-14-4-2-3-13(11-14)19(20,21)22/h2-8,11,24H,10,12H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 419.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3167420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).