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

C13H17N3O2S — CID 110879409

IUPAC3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESCc1ccccc1-c1nnc(SCC(O)CO)n1C
InChIInChI=1S/C13H17N3O2S/c1-9-5-3-4-6-11(9)12-14-15-13(16(12)2)19-8-10(18)7-17/h3-6,10,17-18H,7-8H2,1-2H3
InChIKeyUTOCRPNQRICNEP-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.24
Rot. Bonds5

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

3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (PubChem CID 110879409) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
PubChem CID110879409
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESCc1ccccc1-c1nnc(SCC(O)CO)n1C
InChIInChI=1S/C13H17N3O2S/c1-9-5-3-4-6-11(9)12-14-15-13(16(12)2)19-8-10(18)7-17/h3-6,10,17-18H,7-8H2,1-2H3
InChIKeyUTOCRPNQRICNEP-UHFFFAOYSA-N
XLogP1.24
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7556362
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18275659
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 26194673
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (CID 110879409) is 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is Cc1ccccc1-c1nnc(SCC(O)CO)n1C.
What is the InChIKey of 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The InChIKey is UTOCRPNQRICNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-5-3-4-6-11(9)12-14-15-13(16(12)2)19-8-10(18)7-17/h3-6,10,17-18H,7-8H2,1-2H3.
What are the key properties of 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol has a molecular weight of 279.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 110879409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).