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

C15H16N4 — CID 2999422

IUPAC9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1ccc(C2C3=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)
InChIKeyXHKLBOSRVAECEX-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.12
Rot. Bonds1

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

9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 2999422) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID2999422
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1ccc(C2C3=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)
InChIKeyXHKLBOSRVAECEX-UHFFFAOYSA-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

5-(4-Methylphenyl)-7-phenyl-4,7-dihydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 3803996
5,7-Diphenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 598916
5,7-Bis(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 663132
5-Methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3659941
5-Phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 727137
(5E)-5-benzylidene-9-phenyl-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512338
(5E)-5-(4-fluorobenzylidene)-9-(4-fluorophenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512388
5-methyl-7-phenyl-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3697075
[1,2,4]Triazolo[1,5-a]pyrimidine, 1,7-dihydro-5,7-diphenyl-
CID 607424
1-Benzhydryl-1,2,4-triazole
CID 3361302
1-benzyl-1H-1,2,4-triazol-5-amine
CID 286341
5-Amino-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 404643

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 2999422) is 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline is c1ccc(C2C3=C(CCCC3)Nc3ncnn32)cc1.
What is the InChIKey of 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is XHKLBOSRVAECEX-UHFFFAOYSA-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).
What are the key properties of 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline?
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 9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 2999422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).