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

C15H21N3OS — CID 146037590

IUPAC3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1
InChIInChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3
InChIKeyWLYAKMVSMAFGQO-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.84
Rot. Bonds5

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

3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 146037590) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID146037590
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1
InChIInChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3
InChIKeyWLYAKMVSMAFGQO-UHFFFAOYSA-N
XLogP2.84
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol with MolForge

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Related Compounds

3-[5-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461366
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
3-[[5-(3-Hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2299442
2-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-OL
CID 20896463
Methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 143955247
2-[[5-Methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 39951921
2-[[4-(3,4-Dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20109927
2-[[5-Methyl-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 57811443
2-Methyl-2-[[5-methyl-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 57811507
4-(3,4-Dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole
CID 58662464

Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol (CID 146037590) is 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1.
What is the InChIKey of 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is WLYAKMVSMAFGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3.
What are the key properties of 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol?
3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 291.42 g/mol, XLogP of 2.84, 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-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 146037590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).