2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide

C15H16Cl2N4O2S — CID 137282231

IUPAC2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H16Cl2N4O2S/c1-2-5-18-13(22)8-24-15-19-14(23)12(20-21-15)7-9-3-4-10(16)11(17)6-9/h3-4,6H,2,5,7-8H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyRMCZGOCSEROPOV-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.68
Rot. Bonds7

About 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide

2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 137282231) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide
PubChem CID137282231
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H16Cl2N4O2S/c1-2-5-18-13(22)8-24-15-19-14(23)12(20-21-15)7-9-3-4-10(16)11(17)6-9/h3-4,6H,2,5,7-8H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyRMCZGOCSEROPOV-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide (CID 137282231) is 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is RMCZGOCSEROPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c1-2-5-18-13(22)8-24-15-19-14(23)12(20-21-15)7-9-3-4-10(16)11(17)6-9/h3-4,6H,2,5,7-8H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide?
2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 387.29 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 137282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).