2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile

C13H11F3N4S — CID 91114540

IUPAC2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile
SMILESCCCSc1cc(-c2cnnn2C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H11F3N4S/c1-2-5-21-12-6-9(3-4-10(12)7-17)11-8-18-19-20(11)13(14,15)16/h3-4,6,8H,2,5H2,1H3
InChIKeyRACZWULVGDCGGH-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.80
Rot. Bonds4

About 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile

2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile (PubChem CID 91114540) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile
PubChem CID91114540
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile
SMILESCCCSc1cc(-c2cnnn2C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H11F3N4S/c1-2-5-21-12-6-9(3-4-10(12)7-17)11-8-18-19-20(11)13(14,15)16/h3-4,6,8H,2,5H2,1H3
InChIKeyRACZWULVGDCGGH-UHFFFAOYSA-N
XLogP3.80
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile?
The IUPAC name of 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile (CID 91114540) is 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile?
The canonical SMILES for 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile is CCCSc1cc(-c2cnnn2C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile?
The InChIKey is RACZWULVGDCGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-2-5-21-12-6-9(3-4-10(12)7-17)11-8-18-19-20(11)13(14,15)16/h3-4,6,8H,2,5H2,1H3.
What are the key properties of 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile?
2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile has a molecular weight of 312.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-4-[3-(trifluoromethyl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 91114540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).