1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile

C16H16N6O — CID 4871126

IUPAC1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile
SMILESCc1c(C2C3=C(CCCC3=O)Nc3ncnn32)cc(C#N)n1C
InChIInChI=1S/C16H16N6O/c1-9-11(6-10(7-17)21(9)2)15-14-12(4-3-5-13(14)23)20-16-18-8-19-22(15)16/h6,8,15H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyXBGIHZHRDXXRNJ-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.82
Rot. Bonds1

About 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile

1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile (PubChem CID 4871126) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile
PubChem CID4871126
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile
SMILESCc1c(C2C3=C(CCCC3=O)Nc3ncnn32)cc(C#N)n1C
InChIInChI=1S/C16H16N6O/c1-9-11(6-10(7-17)21(9)2)15-14-12(4-3-5-13(14)23)20-16-18-8-19-22(15)16/h6,8,15H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyXBGIHZHRDXXRNJ-UHFFFAOYSA-N
XLogP1.82
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(1,3-dimethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135636205
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(9S)-9-(2-chloro-5-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577508
(9R)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696174
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
CID 135646017
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
(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-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753350

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile (CID 4871126) is 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile is Cc1c(C2C3=C(CCCC3=O)Nc3ncnn32)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile?
The InChIKey is XBGIHZHRDXXRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-9-11(6-10(7-17)21(9)2)15-14-12(4-3-5-13(14)23)20-16-18-8-19-22(15)16/h6,8,15H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile?
1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile has a molecular weight of 308.35 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 4871126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).