N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine

C24H19N5O2 — CID 2138525

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1
InChIInChI=1S/C24H19N5O2/c1-15-6-9-17(10-7-15)22-24-26-23(18-4-2-3-5-19(18)29(24)28-27-22)25-13-16-8-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,26)
InChIKeyBADHCYKITBRBJA-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.59
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2138525) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2138525
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1
InChIInChI=1S/C24H19N5O2/c1-15-6-9-17(10-7-15)22-24-26-23(18-4-2-3-5-19(18)29(24)28-27-22)25-13-16-8-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,26)
InChIKeyBADHCYKITBRBJA-UHFFFAOYSA-N
XLogP4.59
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 2138525) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is BADHCYKITBRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-15-6-9-17(10-7-15)22-24-26-23(18-4-2-3-5-19(18)29(24)28-27-22)25-13-16-8-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 409.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).