2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C25H25N5 — CID 50800765

IUPAC2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESc1ccc(-c2nc3nc4c(c(Nc5cccc6c5CCCC6)n3n2)CCCC4)cc1
InChIInChI=1S/C25H25N5/c1-2-10-18(11-3-1)23-28-25-27-22-15-7-6-14-20(22)24(30(25)29-23)26-21-16-8-12-17-9-4-5-13-19(17)21/h1-3,8,10-12,16,26H,4-7,9,13-15H2
InChIKeyWXMCMSFHQZMOER-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.29
Rot. Bonds3

About 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 50800765) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID50800765
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESc1ccc(-c2nc3nc4c(c(Nc5cccc6c5CCCC6)n3n2)CCCC4)cc1
InChIInChI=1S/C25H25N5/c1-2-10-18(11-3-1)23-28-25-27-22-15-7-6-14-20(22)24(30(25)29-23)26-21-16-8-12-17-9-4-5-13-19(17)21/h1-3,8,10-12,16,26H,4-7,9,13-15H2
InChIKeyWXMCMSFHQZMOER-UHFFFAOYSA-N
XLogP5.29
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 50800765) is 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is c1ccc(-c2nc3nc4c(c(Nc5cccc6c5CCCC6)n3n2)CCCC4)cc1.
What is the InChIKey of 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is WXMCMSFHQZMOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5/c1-2-10-18(11-3-1)23-28-25-27-22-15-7-6-14-20(22)24(30(25)29-23)26-21-16-8-12-17-9-4-5-13-19(17)21/h1-3,8,10-12,16,26H,4-7,9,13-15H2.
What are the key properties of 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 395.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 50800765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).