N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C27H24ClN5O2 — CID 20880855

IUPACN-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C27H24ClN5O2/c28-22-12-6-4-10-20(22)18-29-25(34)15-14-24-30-31-27-32(17-16-19-8-2-1-3-9-19)26(35)21-11-5-7-13-23(21)33(24)27/h1-13H,14-18H2,(H,29,34)
InChIKeyRONCYDUMAWJABY-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.19
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880855) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880855
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESO=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl
InChIInChI=1S/C27H24ClN5O2/c28-22-12-6-4-10-20(22)18-29-25(34)15-14-24-30-31-27-32(17-16-19-8-2-1-3-9-19)26(35)21-11-5-7-13-23(21)33(24)27/h1-13H,14-18H2,(H,29,34)
InChIKeyRONCYDUMAWJABY-UHFFFAOYSA-N
XLogP4.19
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881166
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881037
N-[(2-chlorophenyl)methyl]-2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]acetamide
CID 6502350
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 16832838
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881041
1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298541
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880855) is N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is RONCYDUMAWJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-22-12-6-4-10-20(22)18-29-25(34)15-14-24-30-31-27-32(17-16-19-8-2-1-3-9-19)26(35)21-11-5-7-13-23(21)33(24)27/h1-13H,14-18H2,(H,29,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 485.98 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).