8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H22ClN5 — CID 156536503

IUPAC8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cc(C)c(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)c(C)c1
InChIInChI=1S/C25H22ClN5/c1-15-10-16(2)23(17(3)11-15)18-6-5-7-20(12-18)30(4)24-21-9-8-19(26)13-22(21)31-14-27-29-25(31)28-24/h5-14H,1-4H3
InChIKeyQRHDIHSSKJBPHH-UHFFFAOYSA-N
MW427.94 g/mol
LogP6.29
Rot. Bonds3

About 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536503) has the molecular formula C25H22ClN5 and a molecular weight of 427.94 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536503
Molecular FormulaC25H22ClN5
Molecular Weight427.94 g/mol
Exact Mass427.16
IUPAC Name8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cc(C)c(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)c(C)c1
InChIInChI=1S/C25H22ClN5/c1-15-10-16(2)23(17(3)11-15)18-6-5-7-20(12-18)30(4)24-21-9-8-19(26)13-22(21)31-14-27-29-25(31)28-24/h5-14H,1-4H3
InChIKeyQRHDIHSSKJBPHH-UHFFFAOYSA-N
XLogP6.29
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536503) is 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1cc(C)c(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)c(C)c1.
What is the InChIKey of 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is QRHDIHSSKJBPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5/c1-15-10-16(2)23(17(3)11-15)18-6-5-7-20(12-18)30(4)24-21-9-8-19(26)13-22(21)31-14-27-29-25(31)28-24/h5-14H,1-4H3.
What are the key properties of 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 427.94 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).