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

C15H17N3O3S — CID 9347231

IUPAC3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(C)=O)cc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H17N3O3S/c1-9(19)10-3-6-13(21-2)11(7-10)8-22-15-17-16-14(20)18(15)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,16,20)
InChIKeyKWISBIVCXQMBCN-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.41
Rot. Bonds6

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

3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 9347231) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID9347231
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(C)=O)cc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C15H17N3O3S/c1-9(19)10-3-6-13(21-2)11(7-10)8-22-15-17-16-14(20)18(15)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,16,20)
InChIKeyKWISBIVCXQMBCN-UHFFFAOYSA-N
XLogP2.41
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 18275943
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one
CID 4596643
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9347471
1-[3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 8723827
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4237497
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898822
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 9347231) is 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is COc1ccc(C(C)=O)cc1CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is KWISBIVCXQMBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(19)10-3-6-13(21-2)11(7-10)8-22-15-17-16-14(20)18(15)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,16,20).
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 319.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9347231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).