(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline

C15H16N4 — CID 716880

IUPAC(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1ccc([C@@H]2C3=C(CCCC3)Nc3ncnn32)cc1
InChIInChI=1S/C15H16N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)18-15-16-10-17-19(14)15/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/t14-/m1/s1
InChIKeyXHKLBOSRVAECEX-CQSZACIVSA-N
MW252.32 g/mol
LogP3.12
Rot. Bonds1

About (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline

(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 716880) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID716880
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1ccc([C@@H]2C3=C(CCCC3)Nc3ncnn32)cc1
InChIInChI=1S/C15H16N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)18-15-16-10-17-19(14)15/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/t14-/m1/s1
InChIKeyXHKLBOSRVAECEX-CQSZACIVSA-N
XLogP3.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-phenyl-2,4,6,7-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),3,5-triene
CID 137175974
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 745433
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
(6S,9R)-6-(4-fluorophenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772284
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-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
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 (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 716880) is (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline is c1ccc([C@@H]2C3=C(CCCC3)Nc3ncnn32)cc1.
What is the InChIKey of (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is XHKLBOSRVAECEX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)18-15-16-10-17-19(14)15/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/t14-/m1/s1.
What are the key properties of (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
(9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 252.32 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 716880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).