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

C21H20FN5O2 — CID 50757500

IUPAC3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1
InChIInChI=1S/C21H20FN5O2/c1-12(2)9-10-23-20(28)14-5-8-16-17(11-14)27-19(24-21(16)29)18(25-26-27)13-3-6-15(22)7-4-13/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,28)
InChIKeyZPNSMKFPFJKSPO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.15
Rot. Bonds5

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

3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 50757500) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID50757500
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1
InChIInChI=1S/C21H20FN5O2/c1-12(2)9-10-23-20(28)14-5-8-16-17(11-14)27-19(24-21(16)29)18(25-26-27)13-3-6-15(22)7-4-13/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,28)
InChIKeyZPNSMKFPFJKSPO-UHFFFAOYSA-N
XLogP3.15
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757498
3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498832
5-oxo-3-phenyl-N-(3-propan-2-yloxypropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757534
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757461
N-[2-(4-chlorophenyl)ethyl]-3-(3-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757505
N-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757462
3-(4-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274665
N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274663
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
3-(4-fluorophenyl)-8-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-triazolo[1,5-a]quinazolin-5-one
CID 45498856
5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274669

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 50757500) is 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CC(C)CCNC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is ZPNSMKFPFJKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12(2)9-10-23-20(28)14-5-8-16-17(11-14)27-19(24-21(16)29)18(25-26-27)13-3-6-15(22)7-4-13/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,28).
What are the key properties of 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50757500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).