2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone

C13H12F3N3OS — CID 62581592

IUPAC2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone
SMILESCc1ccc(SCCn2cc(C(=O)C(F)(F)F)nn2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-9-2-4-10(5-3-9)21-7-6-19-8-11(17-18-19)12(20)13(14,15)16/h2-5,8H,6-7H2,1H3
InChIKeyTTWSTIPBXZWOCT-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.12
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone (PubChem CID 62581592) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone
PubChem CID62581592
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone
SMILESCc1ccc(SCCn2cc(C(=O)C(F)(F)F)nn2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-9-2-4-10(5-3-9)21-7-6-19-8-11(17-18-19)12(20)13(14,15)16/h2-5,8H,6-7H2,1H3
InChIKeyTTWSTIPBXZWOCT-UHFFFAOYSA-N
XLogP3.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone (CID 62581592) is 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone is Cc1ccc(SCCn2cc(C(=O)C(F)(F)F)nn2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone?
The InChIKey is TTWSTIPBXZWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-9-2-4-10(5-3-9)21-7-6-19-8-11(17-18-19)12(20)13(14,15)16/h2-5,8H,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone has a molecular weight of 315.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62581592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).