4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

C12H9F3N4S — CID 84599296

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4S/c1-19-7-17-18-11(19)6-20-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3
InChIKeyVXRFDFILBMIOOC-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.00
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 84599296) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID84599296
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4S/c1-19-7-17-18-11(19)6-20-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3
InChIKeyVXRFDFILBMIOOC-UHFFFAOYSA-N
XLogP3.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62117730
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole
CID 86812865
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66149024
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63330031

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (CID 84599296) is 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is Cn1cnnc1CSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VXRFDFILBMIOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-19-7-17-18-11(19)6-20-9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7H,6H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 84599296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).