N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

C23H18ClN5 — CID 46063280

IUPACN-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(NCc3ccccc3)n12
InChIInChI=1S/C23H18ClN5/c1-15-7-5-6-10-18(15)21-27-28-22-19-12-11-17(24)13-20(19)26-23(29(21)22)25-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,26)
InChIKeyYHZHQPGQRKNZOF-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.52
Rot. Bonds4

About N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (PubChem CID 46063280) has the molecular formula C23H18ClN5 and a molecular weight of 399.89 g/mol. Its IUPAC name is N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
PubChem CID46063280
Molecular FormulaC23H18ClN5
Molecular Weight399.89 g/mol
Exact Mass399.13
IUPAC NameN-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(NCc3ccccc3)n12
InChIInChI=1S/C23H18ClN5/c1-15-7-5-6-10-18(15)21-27-28-22-19-12-11-17(24)13-20(19)26-23(29(21)22)25-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,26)
InChIKeyYHZHQPGQRKNZOF-UHFFFAOYSA-N
XLogP5.52
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The IUPAC name of N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (CID 46063280) is N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.
What is the SMILES notation for N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The canonical SMILES for N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is Cc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(NCc3ccccc3)n12.
What is the InChIKey of N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The InChIKey is YHZHQPGQRKNZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5/c1-15-7-5-6-10-18(15)21-27-28-22-19-12-11-17(24)13-20(19)26-23(29(21)22)25-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine has a molecular weight of 399.89 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is sourced from PubChem (CID 46063280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).