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

C11H7F3N4S — CID 43331174

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-9-3-2-8(11(12,13)14)4-7(9)5-15/h2-4,6H,1H3
InChIKeyOIPYJDBHTJVUGK-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.86
Rot. Bonds2

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 43331174) has the molecular formula C11H7F3N4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
PubChem CID43331174
Molecular FormulaC11H7F3N4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-9-3-2-8(11(12,13)14)4-7(9)5-15/h2-4,6H,1H3
InChIKeyOIPYJDBHTJVUGK-UHFFFAOYSA-N
XLogP2.86
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyano-2,5-difluorophenyl)sulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
CID 17838703
3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
CID 134185460
4-methyl-3-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazole
CID 6468140
2-Fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 9029489
4-Fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 28403824
4-Fluoro-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42124674
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 43138583
2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153606
2-(1-Methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331169
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 43331431
[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)phenyl]methanamine
CID 43528926
3-Fluoro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 43657532

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (CID 43331174) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is Cn1cnnc1Sc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is OIPYJDBHTJVUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-9-3-2-8(11(12,13)14)4-7(9)5-15/h2-4,6H,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).