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

C20H25N5O — CID 135874762

IUPAC(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCN(CC)c1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H25N5O/c1-4-24(5-2)15-8-6-14(7-9-15)19-18-16(10-13(3)11-17(18)26)23-20-21-12-22-25(19)20/h6-9,12-13,19H,4-5,10-11H2,1-3H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyYLLFAILNWWSGEE-YJYMSZOUSA-N
MW351.45 g/mol
LogP3.39
Rot. Bonds4

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

(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135874762) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135874762
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCN(CC)c1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C20H25N5O/c1-4-24(5-2)15-8-6-14(7-9-15)19-18-16(10-13(3)11-17(18)26)23-20-21-12-22-25(19)20/h6-9,12-13,19H,4-5,10-11H2,1-3H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyYLLFAILNWWSGEE-YJYMSZOUSA-N
XLogP3.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(6S,9R)-9-(4-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611390
9-(4-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735369
(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753350
9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135616412
(6S,9S)-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874780
6-methyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644840
6-methyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160587
(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881689
7-[4-(diethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4237846
(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904524
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YLLFAILNWWSGEE-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H25N5O/c1-4-24(5-2)15-8-6-14(7-9-15)19-18-16(10-13(3)11-17(18)26)23-20-21-12-22-25(19)20/h6-9,12-13,19H,4-5,10-11H2,1-3H3,(H,21,22,23)/t13-,19+/m1/s1.
What are the key properties of (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 351.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-[4-(diethylamino)phenyl]-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135874762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).