4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C19H19N3O4S — CID 18091546

IUPAC4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C19H19N3O4S/c1-25-14-8-9-15(17(10-14)26-2)16(23)12-27-19-21-20-18(24)22(19)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,24)
InChIKeyKSDFINXDWDBRGI-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.61
Rot. Bonds8

About 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 18091546) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID18091546
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C19H19N3O4S/c1-25-14-8-9-15(17(10-14)26-2)16(23)12-27-19-21-20-18(24)22(19)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,24)
InChIKeyKSDFINXDWDBRGI-UHFFFAOYSA-N
XLogP2.61
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626338
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3937697
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 2516735
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
1-(2,4-dimethoxyphenyl)-2-quinolin-2-ylsulfanylethanone
CID 7755035

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 18091546) is 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)c(OC)c1.
What is the InChIKey of 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KSDFINXDWDBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-25-14-8-9-15(17(10-14)26-2)16(23)12-27-19-21-20-18(24)22(19)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,24).
What are the key properties of 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 385.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 18091546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).