N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide

C14H13N5O3S — CID 2340379

IUPACN-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H13N5O3S/c15-7-4-8-19(10-5-2-1-3-6-10)11(20)9-23-13-12(21)16-14(22)18-17-13/h1-3,5-6H,4,8-9H2,(H2,16,18,21,22)
InChIKeyIJRSNWBBXOIRPW-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.50
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2340379) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide
PubChem CID2340379
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC NameN-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C14H13N5O3S/c15-7-4-8-19(10-5-2-1-3-6-10)11(20)9-23-13-12(21)16-14(22)18-17-13/h1-3,5-6H,4,8-9H2,(H2,16,18,21,22)
InChIKeyIJRSNWBBXOIRPW-UHFFFAOYSA-N
XLogP0.50
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide (CID 2340379) is N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide is N#CCCN(C(=O)CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is IJRSNWBBXOIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c15-7-4-8-19(10-5-2-1-3-6-10)11(20)9-23-13-12(21)16-14(22)18-17-13/h1-3,5-6H,4,8-9H2,(H2,16,18,21,22).
What are the key properties of N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 331.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2340379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).