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

C11H7F3N4S — CID 61345687

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,1H3,(H,16,17,18)
InChIKeyVVRAETHCLPUWMM-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.15
Rot. Bonds2

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

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 61345687) has the molecular formula C11H7F3N4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID61345687
Molecular FormulaC11H7F3N4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,1H3,(H,16,17,18)
InChIKeyVVRAETHCLPUWMM-UHFFFAOYSA-N
XLogP3.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 61345687) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VVRAETHCLPUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,1H3,(H,16,17,18).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61345687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).