3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C13H17N3O2S — CID 55240053

IUPAC3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc([C@@H](C)O)cc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-6-4-10(5-7-11)9(3)17/h4-9,17H,1-3H3,(H,14,18)/t9-/m1/s1
InChIKeyUJBSIZCDSYBETJ-SECBINFHSA-N
MW279.37 g/mol
LogP2.36
Rot. Bonds4

About 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55240053) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55240053
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc([C@@H](C)O)cc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-6-4-10(5-7-11)9(3)17/h4-9,17H,1-3H3,(H,14,18)/t9-/m1/s1
InChIKeyUJBSIZCDSYBETJ-SECBINFHSA-N
XLogP2.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802722
4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808619
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802057
3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066455
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
2-amino-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500082
3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 83005761
2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115501647
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 55156875
3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102770302

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55240053) is 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc([C@@H](C)O)cc2)n[nH]c1=O.
What is the InChIKey of 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is UJBSIZCDSYBETJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-6-4-10(5-7-11)9(3)17/h4-9,17H,1-3H3,(H,14,18)/t9-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 279.37 g/mol, XLogP of 2.36, 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-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55240053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).