6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

C17H17ClN4O2S2 — CID 35755907

IUPAC6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C17H17ClN4O2S2/c1-3-22-16(23)15(19-11-6-7-14(24-2)13(18)9-11)20-21-17(22)26-10-12-5-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyJYSWGXXGZATUSW-UHFFFAOYSA-N
MW408.94 g/mol
LogP4.42
Rot. Bonds7

About 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one

6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 35755907) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
PubChem CID35755907
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESCCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C17H17ClN4O2S2/c1-3-22-16(23)15(19-11-6-7-14(24-2)13(18)9-11)20-21-17(22)26-10-12-5-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyJYSWGXXGZATUSW-UHFFFAOYSA-N
XLogP4.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one with MolForge

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Related Compounds

6-(2-chloroanilino)-4-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755725
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863
N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]acetamide
CID 50785602
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41253802
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2111208
N-[6-(3-chloro-4-methoxyanilino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113047904
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35215193
N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26243108
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17431064
4-methyl-6-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one
CID 35755702

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one (CID 35755907) is 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is CCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O.
What is the InChIKey of 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is JYSWGXXGZATUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c1-3-22-16(23)15(19-11-6-7-14(24-2)13(18)9-11)20-21-17(22)26-10-12-5-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one?
6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 408.94 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyanilino)-4-ethyl-3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).