3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C14H15N3O3S — CID 62883081

IUPAC3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C14H15N3O3S/c1-8(18)9-2-5-12(19)10(6-9)7-21-14-16-15-13(20)17(14)11-3-4-11/h2,5-6,11,19H,3-4,7H2,1H3,(H,15,20)
InChIKeyURPIJZSQFDBYIN-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.11
Rot. Bonds5

About 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62883081) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62883081
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C14H15N3O3S/c1-8(18)9-2-5-12(19)10(6-9)7-21-14-16-15-13(20)17(14)11-3-4-11/h2,5-6,11,19H,3-4,7H2,1H3,(H,15,20)
InChIKeyURPIJZSQFDBYIN-UHFFFAOYSA-N
XLogP2.11
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898822
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580153
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 8889956
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62883081) is 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C2CC2)c1.
What is the InChIKey of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is URPIJZSQFDBYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8(18)9-2-5-12(19)10(6-9)7-21-14-16-15-13(20)17(14)11-3-4-11/h2,5-6,11,19H,3-4,7H2,1H3,(H,15,20).
What are the key properties of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).