N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide

C15H12Cl2N4O3 — CID 66880388

IUPACN-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide
SMILESO=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)n12
InChIInChI=1S/C15H12Cl2N4O3/c16-10-2-1-9(5-11(10)17)6-20-8-18-12-3-4-13(19-14(23)7-22)21(12)15(20)24/h1-5,8,22H,6-7H2,(H,19,23)
InChIKeyGGNWJSQGRLEPPC-UHFFFAOYSA-N
MW367.19 g/mol
LogP1.78
Rot. Bonds4

About N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide

N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide (PubChem CID 66880388) has the molecular formula C15H12Cl2N4O3 and a molecular weight of 367.19 g/mol. Its IUPAC name is N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide
PubChem CID66880388
Molecular FormulaC15H12Cl2N4O3
Molecular Weight367.19 g/mol
Exact Mass366.03
IUPAC NameN-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide
SMILESO=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)n12
InChIInChI=1S/C15H12Cl2N4O3/c16-10-2-1-9(5-11(10)17)6-20-8-18-12-3-4-13(19-14(23)7-22)21(12)15(20)24/h1-5,8,22H,6-7H2,(H,19,23)
InChIKeyGGNWJSQGRLEPPC-UHFFFAOYSA-N
XLogP1.78
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide?
The IUPAC name of N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide (CID 66880388) is N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide is O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)n12.
What is the InChIKey of N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide?
The InChIKey is GGNWJSQGRLEPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O3/c16-10-2-1-9(5-11(10)17)6-20-8-18-12-3-4-13(19-14(23)7-22)21(12)15(20)24/h1-5,8,22H,6-7H2,(H,19,23).
What are the key properties of N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide?
N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide has a molecular weight of 367.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dichlorophenyl)methyl]-4-oxopyrrolo[1,2-a][1,3,5]triazin-6-yl]-2-hydroxyacetamide is sourced from PubChem (CID 66880388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).