2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C17H19N5O2 — CID 23610713

IUPAC2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C17H19N5O2/c1-24-14-9-5-2-6-11(14)10-18-16-20-17-19-13-8-4-3-7-12(13)15(23)22(17)21-16/h2,5-6,9H,3-4,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyZCSBPMNBMGWLHG-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.92
Rot. Bonds4

About 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 23610713) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID23610713
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCOc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C17H19N5O2/c1-24-14-9-5-2-6-11(14)10-18-16-20-17-19-13-8-4-3-7-12(13)15(23)22(17)21-16/h2,5-6,9H,3-4,7-8,10H2,1H3,(H2,18,19,20,21)
InChIKeyZCSBPMNBMGWLHG-UHFFFAOYSA-N
XLogP1.92
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 23610713) is 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is COc1ccccc1CNc1nc2nc3c(c(=O)n2[nH]1)CCCC3.
What is the InChIKey of 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is ZCSBPMNBMGWLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-24-14-9-5-2-6-11(14)10-18-16-20-17-19-13-8-4-3-7-12(13)15(23)22(17)21-16/h2,5-6,9H,3-4,7-8,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 325.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 23610713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).