N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C21H21N5O2 — CID 92741945

IUPACN-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C)c4)n[nH]n3c2c1
InChIInChI=1S/C21H21N5O2/c1-4-13(3)22-20(27)15-8-9-16-17(11-15)26-19(23-21(16)28)18(24-25-26)14-7-5-6-12(2)10-14/h5-11,13,25H,4H2,1-3H3,(H,22,27)/t13-/m0/s1
InChIKeyKPTSFDFWRPZAII-ZDUSSCGKSA-N
MW375.43 g/mol
LogP3.07
Rot. Bonds4

About N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 92741945) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID92741945
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C)c4)n[nH]n3c2c1
InChIInChI=1S/C21H21N5O2/c1-4-13(3)22-20(27)15-8-9-16-17(11-15)26-19(23-21(16)28)18(24-25-26)14-7-5-6-12(2)10-14/h5-11,13,25H,4H2,1-3H3,(H,22,27)/t13-/m0/s1
InChIKeyKPTSFDFWRPZAII-ZDUSSCGKSA-N
XLogP3.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.07
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
5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274669
N-butan-2-yl-2,3-bis(3-methylphenyl)quinoxaline-6-carboxamide
CID 22587985
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
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
3-(4-fluorophenyl)-N-(3-methylbutyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757500
3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498833
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 94073703
N-[(2R)-butan-2-yl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 93070931
N-butan-2-yl-4-[2-(3-methylphenyl)pyrimidin-4-yl]oxybenzamide
CID 83277133

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 92741945) is N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CC[C@H](C)NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C)c4)n[nH]n3c2c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is KPTSFDFWRPZAII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-4-13(3)22-20(27)15-8-9-16-17(11-15)26-19(23-21(16)28)18(24-25-26)14-7-5-6-12(2)10-14/h5-11,13,25H,4H2,1-3H3,(H,22,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 92741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).