2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile

C13H12F2N4S — CID 58152697

IUPAC2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC#N
InChIInChI=1S/C13H12F2N4S/c1-8-5-9(2)11(20-4-3-16)6-10(8)19-7-17-13(18-19)12(14)15/h5-7,12H,4H2,1-2H3
InChIKeyOGHFRYSYPNAXEV-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.44
Rot. Bonds4

About 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile

2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile (PubChem CID 58152697) has the molecular formula C13H12F2N4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
PubChem CID58152697
Molecular FormulaC13H12F2N4S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
SMILESCc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC#N
InChIInChI=1S/C13H12F2N4S/c1-8-5-9(2)11(20-4-3-16)6-10(8)19-7-17-13(18-19)12(14)15/h5-7,12H,4H2,1-2H3
InChIKeyOGHFRYSYPNAXEV-UHFFFAOYSA-N
XLogP3.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
CID 58152679
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 50991082
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-1,2,4-triazole
CID 58152692
1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 50991084
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030104
2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
CID 117033959
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
CID 58152684
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
CID 61176623

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile?
The IUPAC name of 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile (CID 58152697) is 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile is Cc1cc(C)c(-n2cnc(C(F)F)n2)cc1SCC#N.
What is the InChIKey of 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile?
The InChIKey is OGHFRYSYPNAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4S/c1-8-5-9(2)11(20-4-3-16)6-10(8)19-7-17-13(18-19)12(14)15/h5-7,12H,4H2,1-2H3.
What are the key properties of 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile?
2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile has a molecular weight of 294.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile is sourced from PubChem (CID 58152697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).