4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide

C19H18N4O3S — CID 3168893

IUPAC4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C19H18N4O3S/c1-23-18(13-7-9-15(24)10-8-13)21-22-19(23)27-12-16(25)11-17(26)20-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,20,26)
InChIKeyPXUDPMJDZNRGKT-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.88
Rot. Bonds7

About 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide

4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide (PubChem CID 3168893) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
PubChem CID3168893
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide
SMILESCn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C19H18N4O3S/c1-23-18(13-7-9-15(24)10-8-13)21-22-19(23)27-12-16(25)11-17(26)20-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,20,26)
InChIKeyPXUDPMJDZNRGKT-UHFFFAOYSA-N
XLogP2.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide (CID 3168893) is 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide is Cn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
The InChIKey is PXUDPMJDZNRGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-23-18(13-7-9-15(24)10-8-13)21-22-19(23)27-12-16(25)11-17(26)20-14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3,(H,20,26).
What are the key properties of 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide?
4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide has a molecular weight of 382.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 3168893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).