N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C15H14ClN5O2 — CID 20863875

IUPACN-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5O2/c1-9-12(14(23)21-15(19-9)17-8-18-21)6-7-13(22)20-11-4-2-10(16)3-5-11/h2-5,8H,6-7H2,1H3,(H,20,22)(H,17,18,19)
InChIKeyZEVKGUICWCSMHM-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.95
Rot. Bonds4

About N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 20863875) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID20863875
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC NameN-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2nc[nH]n2c(=O)c1CCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5O2/c1-9-12(14(23)21-15(19-9)17-8-18-21)6-7-13(22)20-11-4-2-10(16)3-5-11/h2-5,8H,6-7H2,1H3,(H,20,22)(H,17,18,19)
InChIKeyZEVKGUICWCSMHM-UHFFFAOYSA-N
XLogP1.95
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 20863875) is N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2nc[nH]n2c(=O)c1CCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is ZEVKGUICWCSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-9-12(14(23)21-15(19-9)17-8-18-21)6-7-13(22)20-11-4-2-10(16)3-5-11/h2-5,8H,6-7H2,1H3,(H,20,22)(H,17,18,19).
What are the key properties of N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 331.76 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 20863875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).