3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C12H15N3O2S — CID 114066455

IUPAC3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](O)c1ccc(Sc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C12H15N3O2S/c1-3-10(16)8-4-6-9(7-5-8)18-12-14-13-11(17)15(12)2/h4-7,10,16H,3H2,1-2H3,(H,13,17)/t10-/m1/s1
InChIKeyIRGRNXYHDXNRHS-SNVBAGLBSA-N
MW265.34 g/mol
LogP1.70
Rot. Bonds4

About 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 114066455) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID114066455
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](O)c1ccc(Sc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C12H15N3O2S/c1-3-10(16)8-4-6-9(7-5-8)18-12-14-13-11(17)15(12)2/h4-7,10,16H,3H2,1-2H3,(H,13,17)/t10-/m1/s1
InChIKeyIRGRNXYHDXNRHS-SNVBAGLBSA-N
XLogP1.70
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808271
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62883690
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 83129119
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol
CID 114066477

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 114066455) is 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC[C@@H](O)c1ccc(Sc2n[nH]c(=O)n2C)cc1.
What is the InChIKey of 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IRGRNXYHDXNRHS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-10(16)8-4-6-9(7-5-8)18-12-14-13-11(17)15(12)2/h4-7,10,16H,3H2,1-2H3,(H,13,17)/t10-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114066455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).