3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol

C12H15N3O2S — CID 134066377

IUPAC3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
SMILESCc1nnc(SCC(O)CO)n1-c1ccccc1
InChIInChI=1S/C12H15N3O2S/c1-9-13-14-12(18-8-11(17)7-16)15(9)10-5-3-2-4-6-10/h2-6,11,16-17H,7-8H2,1H3
InChIKeyITSSIDSVORRZEO-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.02
Rot. Bonds5

About 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol

3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol (PubChem CID 134066377) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
PubChem CID134066377
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
SMILESCc1nnc(SCC(O)CO)n1-c1ccccc1
InChIInChI=1S/C12H15N3O2S/c1-9-13-14-12(18-8-11(17)7-16)15(9)10-5-3-2-4-6-10/h2-6,11,16-17H,7-8H2,1H3
InChIKeyITSSIDSVORRZEO-UHFFFAOYSA-N
XLogP1.02
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
N-(methylcarbamoyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3893714
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879409
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol (CID 134066377) is 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol is Cc1nnc(SCC(O)CO)n1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol?
The InChIKey is ITSSIDSVORRZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-13-14-12(18-8-11(17)7-16)15(9)10-5-3-2-4-6-10/h2-6,11,16-17H,7-8H2,1H3.
What are the key properties of 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol?
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol has a molecular weight of 265.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 134066377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).