N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C24H17N5O4 — CID 50757545

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)nc3c(-c4ccccc4)n[nH]n3c2c1
InChIInChI=1S/C24H17N5O4/c30-23(25-12-14-6-9-19-20(10-14)33-13-32-19)16-7-8-17-18(11-16)29-22(26-24(17)31)21(27-28-29)15-4-2-1-3-5-15/h1-11,28H,12-13H2,(H,25,30)
InChIKeyXFNHILGMEIORRK-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.90
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 50757545) has the molecular formula C24H17N5O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID50757545
Molecular FormulaC24H17N5O4
Molecular Weight439.43 g/mol
Exact Mass439.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)nc3c(-c4ccccc4)n[nH]n3c2c1
InChIInChI=1S/C24H17N5O4/c30-23(25-12-14-6-9-19-20(10-14)33-13-32-19)16-7-8-17-18(11-16)29-22(26-24(17)31)21(27-28-29)15-4-2-1-3-5-15/h1-11,28H,12-13H2,(H,25,30)
InChIKeyXFNHILGMEIORRK-UHFFFAOYSA-N
XLogP2.90
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-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-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274663
3-(4-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274665
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
CID 91514837
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115695
3-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757504
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
CID 20857181
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 50757545) is N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)nc3c(-c4ccccc4)n[nH]n3c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is XFNHILGMEIORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4/c30-23(25-12-14-6-9-19-20(10-14)33-13-32-19)16-7-8-17-18(11-16)29-22(26-24(17)31)21(27-28-29)15-4-2-1-3-5-15/h1-11,28H,12-13H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50757545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).