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

C11H7F3N4S — CID 43138583

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6H,1H3
InChIKeyKCSSVNNTHVAGET-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.86
Rot. Bonds2

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 43138583) has the molecular formula C11H7F3N4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID43138583
Molecular FormulaC11H7F3N4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6H,1H3
InChIKeyKCSSVNNTHVAGET-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 43138583) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cn1cnnc1Sc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KCSSVNNTHVAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S/c1-18-6-16-17-10(18)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4,6H,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(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 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).