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

C17H17N3OS — CID 40953519

IUPAC(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCc1nnc(SC[C@@H](O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-18-19-17(20(13)15-10-6-3-7-11-15)22-12-16(21)14-8-4-2-5-9-14/h2-11,16,21H,12H2,1H3/t16-/m1/s1
InChIKeyOUYKWFMEWBXBIA-MRXNPFEDSA-N
MW311.41 g/mol
LogP3.40
Rot. Bonds5

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

(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (PubChem CID 40953519) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
PubChem CID40953519
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
SMILESCc1nnc(SC[C@@H](O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-18-19-17(20(13)15-10-6-3-7-11-15)22-12-16(21)14-8-4-2-5-9-14/h2-11,16,21H,12H2,1H3/t16-/m1/s1
InChIKeyOUYKWFMEWBXBIA-MRXNPFEDSA-N
XLogP3.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol (CID 40953519) is (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is Cc1nnc(SC[C@@H](O)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
The InChIKey is OUYKWFMEWBXBIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-18-19-17(20(13)15-10-6-3-7-11-15)22-12-16(21)14-8-4-2-5-9-14/h2-11,16,21H,12H2,1H3/t16-/m1/s1.
What are the key properties of (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol?
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol has a molecular weight of 311.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol is sourced from PubChem (CID 40953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).