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

C27H24ClN5O2 — CID 20880796

IUPACN-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccccc4Cl)nnc23)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)17-32-26(35)21-7-3-5-9-23(21)33-24(30-31-27(32)33)14-15-25(34)29-16-20-6-2-4-8-22(20)28/h2-13H,14-17H2,1H3,(H,29,34)
InChIKeyNMQRQAGCLNNESE-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.30
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880796) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880796
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccccc4Cl)nnc23)cc1
InChIInChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)17-32-26(35)21-7-3-5-9-23(21)33-24(30-31-27(32)33)14-15-25(34)29-16-20-6-2-4-8-22(20)28/h2-13H,14-17H2,1H3,(H,29,34)
InChIKeyNMQRQAGCLNNESE-UHFFFAOYSA-N
XLogP4.30
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.30
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]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880796) is N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccccc4Cl)nnc23)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is NMQRQAGCLNNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-10-12-19(13-11-18)17-32-26(35)21-7-3-5-9-23(21)33-24(30-31-27(32)33)14-15-25(34)29-16-20-6-2-4-8-22(20)28/h2-13H,14-17H2,1H3,(H,29,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 485.98 g/mol, XLogP of 4.30, 7 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-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).