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

C14H17N3O2S — CID 9346379

IUPAC4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C)cc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-9-3-6-12(19-2)10(7-9)8-20-14-16-15-13(18)17(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,15,18)
InChIKeyYUZNXBBAQLOEME-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.52
Rot. Bonds5

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

4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 9346379) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID9346379
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C)cc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-9-3-6-12(19-2)10(7-9)8-20-14-16-15-13(18)17(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,15,18)
InChIKeyYUZNXBBAQLOEME-UHFFFAOYSA-N
XLogP2.52
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
4-cyclopropyl-3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18202064
3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9347471
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9346790

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 9346379) is 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is COc1ccc(C)cc1CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YUZNXBBAQLOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-3-6-12(19-2)10(7-9)8-20-14-16-15-13(18)17(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3,(H,15,18).
What are the key properties of 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 291.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).