N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

C25H23N5O — CID 46063466

IUPACN-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccc(-c2nnc3c4cc(C)ccc4nc(N(C)Cc4ccccc4)n23)cc1
InChIInChI=1S/C25H23N5O/c1-17-9-14-22-21(15-17)24-28-27-23(19-10-12-20(31-3)13-11-19)30(24)25(26-22)29(2)16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3
InChIKeyYWLDPCIPMXKPEK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.90
Rot. Bonds5

About N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (PubChem CID 46063466) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
PubChem CID46063466
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccc(-c2nnc3c4cc(C)ccc4nc(N(C)Cc4ccccc4)n23)cc1
InChIInChI=1S/C25H23N5O/c1-17-9-14-22-21(15-17)24-28-27-23(19-10-12-20(31-3)13-11-19)30(24)25(26-22)29(2)16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3
InChIKeyYWLDPCIPMXKPEK-UHFFFAOYSA-N
XLogP4.90
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The IUPAC name of N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (CID 46063466) is N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.
What is the SMILES notation for N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The canonical SMILES for N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is COc1ccc(-c2nnc3c4cc(C)ccc4nc(N(C)Cc4ccccc4)n23)cc1.
What is the InChIKey of N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The InChIKey is YWLDPCIPMXKPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-9-14-22-21(15-17)24-28-27-23(19-10-12-20(31-3)13-11-19)30(24)25(26-22)29(2)16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3.
What are the key properties of N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine has a molecular weight of 409.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is sourced from PubChem (CID 46063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).