N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H15ClN4O2S — CID 7259397

IUPACN-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12
InChIInChI=1S/C17H15ClN4O2S/c1-11-5-4-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-6-2-3-7-13(12)18/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyDRCAERIKGABWIB-UHFFFAOYSA-N
MW374.85 g/mol
LogP2.46
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259397) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259397
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12
InChIInChI=1S/C17H15ClN4O2S/c1-11-5-4-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-6-2-3-7-13(12)18/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyDRCAERIKGABWIB-UHFFFAOYSA-N
XLogP2.46
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259397) is N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1cccn2c(=O)nc(SCC(=O)NCc3ccccc3Cl)nc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is DRCAERIKGABWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-11-5-4-8-22-15(11)20-16(21-17(22)24)25-10-14(23)19-9-12-6-2-3-7-13(12)18/h2-8H,9-10H2,1H3,(H,19,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 374.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).