3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol

C13H14F3N3OS — CID 155461366

IUPAC3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-21-12-18-17-11(6-3-7-20)19(12)10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,20H,3,6-7H2,1H3
InChIKeyQHBMGRZYLAAQIG-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.93
Rot. Bonds5

About 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol

3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461366) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461366
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3OS/c1-21-12-18-17-11(6-3-7-20)19(12)10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,20H,3,6-7H2,1H3
InChIKeyQHBMGRZYLAAQIG-UHFFFAOYSA-N
XLogP2.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-Methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 146037590
3-[4-(3-Methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461374
3-(5-Methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 155461385
3-[5-Methylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461363
(4,5-Diphenyl(1,2,4-triazol-3-ylthio))difluoromethane
CID 975037
3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol
CID 56711503
3-benzyl-4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3596604
[5-(3-Hydroxypropyl)-4-phenyl(1,2,4-triazol-3-yl)]thiocarboxylic acid
CID 6732892
2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-OL
CID 20896463
3-(2,2-dimethoxyethyl)-5-(2-propynylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 2768538
({5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 50958664
3-(2,2-dimethoxyethyl)-5-(methylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 1473590

Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol (CID 155461366) is 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is QHBMGRZYLAAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-21-12-18-17-11(6-3-7-20)19(12)10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,20H,3,6-7H2,1H3.
What are the key properties of 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol?
3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 317.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).