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

C13H17N3OS — CID 155461374

IUPAC3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cccc(C)c1
InChIInChI=1S/C13H17N3OS/c1-10-5-3-6-11(9-10)16-12(7-4-8-17)14-15-13(16)18-2/h3,5-6,9,17H,4,7-8H2,1-2H3
InChIKeyIUKXSNIEBURCQU-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.22
Rot. Bonds5

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

3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461374) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461374
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cccc(C)c1
InChIInChI=1S/C13H17N3OS/c1-10-5-3-6-11(9-10)16-12(7-4-8-17)14-15-13(16)18-2/h3,5-6,9,17H,4,7-8H2,1-2H3
InChIKeyIUKXSNIEBURCQU-UHFFFAOYSA-N
XLogP2.22
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.22
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-[5-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461366
3-[4-(2-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461369
3-[4-(3-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461370
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
3-[4-(4-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461382
3-[[5-(3-Hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2299442
4H-1,2,4-triazole, 3-(methylthio)-4,5-diphenyl-
CID 721791
(1S)-1-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanol
CID 50961665
3-Benzyl-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 52374396
3-{4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}propan-1-ol
CID 56711503

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (CID 155461374) is 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1cccc(C)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is IUKXSNIEBURCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-5-3-6-11(9-10)16-12(7-4-8-17)14-15-13(16)18-2/h3,5-6,9,17H,4,7-8H2,1-2H3.
What are the key properties of 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 263.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).