(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H23N5O — CID 136753350

IUPAC(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C19H23N5O/c1-3-23(4-2)14-10-8-13(9-11-14)18-17-15(6-5-7-16(17)25)22-19-20-12-21-24(18)19/h8-12,18H,3-7H2,1-2H3,(H,20,21,22)/t18-/m1/s1
InChIKeyODOAUDLJIGITJU-GOSISDBHSA-N
MW337.43 g/mol
LogP3.15
Rot. Bonds4

About (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753350) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753350
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C19H23N5O/c1-3-23(4-2)14-10-8-13(9-11-14)18-17-15(6-5-7-16(17)25)22-19-20-12-21-24(18)19/h8-12,18H,3-7H2,1-2H3,(H,20,21,22)/t18-/m1/s1
InChIKeyODOAUDLJIGITJU-GOSISDBHSA-N
XLogP3.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874762
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
(9R)-9-(1-ethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136801407
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690467
9-(1,3-dimethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135636205
(6S,9S)-9-[4-(dimethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881657

Frequently Asked Questions

What is the IUPAC name of (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136753350) is (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1.
What is the InChIKey of (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ODOAUDLJIGITJU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N5O/c1-3-23(4-2)14-10-8-13(9-11-14)18-17-15(6-5-7-16(17)25)22-19-20-12-21-24(18)19/h8-12,18H,3-7H2,1-2H3,(H,20,21,22)/t18-/m1/s1.
What are the key properties of (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 337.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).