N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide

C14H14Cl2N4O2S — CID 2394236

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=S)[nH]c1=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2S/c15-9-2-1-8(10(16)7-9)5-6-17-12(21)4-3-11-13(22)18-14(23)20-19-11/h1-2,7H,3-6H2,(H,17,21)(H2,18,20,22,23)
InChIKeyWRFOXFOEUUOUNO-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.43
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide

N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 2394236) has the molecular formula C14H14Cl2N4O2S and a molecular weight of 373.27 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID2394236
Molecular FormulaC14H14Cl2N4O2S
Molecular Weight373.27 g/mol
Exact Mass372.02
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=S)[nH]c1=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2S/c15-9-2-1-8(10(16)7-9)5-6-17-12(21)4-3-11-13(22)18-14(23)20-19-11/h1-2,7H,3-6H2,(H,17,21)(H2,18,20,22,23)
InChIKeyWRFOXFOEUUOUNO-UHFFFAOYSA-N
XLogP2.43
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide (CID 2394236) is N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=S)[nH]c1=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is WRFOXFOEUUOUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2S/c15-9-2-1-8(10(16)7-9)5-6-17-12(21)4-3-11-13(22)18-14(23)20-19-11/h1-2,7H,3-6H2,(H,17,21)(H2,18,20,22,23).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 373.27 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 2394236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).