N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C24H17ClFN5O2 — CID 50757505

IUPACN-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)nc3c(-c4cccc(F)c4)n[nH]n3c2c1
InChIInChI=1S/C24H17ClFN5O2/c25-17-7-4-14(5-8-17)10-11-27-23(32)16-6-9-19-20(13-16)31-22(28-24(19)33)21(29-30-31)15-2-1-3-18(26)12-15/h1-9,12-13,30H,10-11H2,(H,27,32)
InChIKeyDITUTONSEKPBHB-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.00
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 50757505) has the molecular formula C24H17ClFN5O2 and a molecular weight of 461.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID50757505
Molecular FormulaC24H17ClFN5O2
Molecular Weight461.88 g/mol
Exact Mass461.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)nc3c(-c4cccc(F)c4)n[nH]n3c2c1
InChIInChI=1S/C24H17ClFN5O2/c25-17-7-4-14(5-8-17)10-11-27-23(32)16-6-9-19-20(13-16)31-22(28-24(19)33)21(29-30-31)15-2-1-3-18(26)12-15/h1-9,12-13,30H,10-11H2,(H,27,32)
InChIKeyDITUTONSEKPBHB-UHFFFAOYSA-N
XLogP4.00
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498832
3-(3-fluorophenyl)-5-oxo-N-(2-phenylpropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757550
3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757500
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757461
5-oxo-3-phenyl-N-(3-propan-2-yloxypropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757534
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757545
N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757498
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
7-chloro-3-(2-chloro-6-fluorophenyl)-1H-triazolo[1,5-a]quinazolin-5-one
CID 22424585

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 50757505) is N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)nc3c(-c4cccc(F)c4)n[nH]n3c2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is DITUTONSEKPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O2/c25-17-7-4-14(5-8-17)10-11-27-23(32)16-6-9-19-20(13-16)31-22(28-24(19)33)21(29-30-31)15-2-1-3-18(26)12-15/h1-9,12-13,30H,10-11H2,(H,27,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50757505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).