3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C23H15ClFN5O2 — CID 45498832

IUPAC3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1
InChIInChI=1S/C23H15ClFN5O2/c24-16-6-3-14(4-7-16)20-21-27-23(32)18-10-5-15(11-19(18)30(21)29-28-20)22(31)26-12-13-1-8-17(25)9-2-13/h1-11,29H,12H2,(H,26,31)
InChIKeyWWIWKFKEJVIDIC-UHFFFAOYSA-N
MW447.86 g/mol
LogP3.96
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 45498832) has the molecular formula C23H15ClFN5O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID45498832
Molecular FormulaC23H15ClFN5O2
Molecular Weight447.86 g/mol
Exact Mass447.09
IUPAC Name3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1
InChIInChI=1S/C23H15ClFN5O2/c24-16-6-3-14(4-7-16)20-21-27-23(32)18-10-5-15(11-19(18)30(21)29-28-20)22(31)26-12-13-1-8-17(25)9-2-13/h1-11,29H,12H2,(H,26,31)
InChIKeyWWIWKFKEJVIDIC-UHFFFAOYSA-N
XLogP3.96
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498833
N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757505
3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757500
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757545
3-(3-fluorophenyl)-5-oxo-N-(2-phenylpropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757550
5-oxo-3-phenyl-N-(3-propan-2-yloxypropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757534
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one
CID 45498856
3-(2-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxylic acid
CID 50743179

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 45498832) is 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is WWIWKFKEJVIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O2/c24-16-6-3-14(4-7-16)20-21-27-23(32)18-10-5-15(11-19(18)30(21)29-28-20)22(31)26-12-13-1-8-17(25)9-2-13/h1-11,29H,12H2,(H,26,31).
What are the key properties of 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 447.86 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 45498832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).