2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

C12H15N3OS — CID 39951921

IUPAC2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESCc1cccc(-n2c(C)nnc2SCCO)c1
InChIInChI=1S/C12H15N3OS/c1-9-4-3-5-11(8-9)15-10(2)13-14-12(15)17-7-6-16/h3-5,8,16H,6-7H2,1-2H3
InChIKeyVKMCFCPXXPFXMQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.97
Rot. Bonds4

About 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 39951921) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID39951921
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESCc1cccc(-n2c(C)nnc2SCCO)c1
InChIInChI=1S/C12H15N3OS/c1-9-4-3-5-11(8-9)15-10(2)13-14-12(15)17-7-6-16/h3-5,8,16H,6-7H2,1-2H3
InChIKeyVKMCFCPXXPFXMQ-UHFFFAOYSA-N
XLogP1.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol with MolForge

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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
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
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
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 977800
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
methyl {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 2193613
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole
CID 2768535

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 39951921) is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is Cc1cccc(-n2c(C)nnc2SCCO)c1.
What is the InChIKey of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is VKMCFCPXXPFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9-4-3-5-11(8-9)15-10(2)13-14-12(15)17-7-6-16/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 249.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 39951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).