N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C26H25N5 — CID 156537093

IUPACN-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2ccccc12
InChIInChI=1S/C26H25N5/c1-26(2,3)20-14-12-18(13-15-20)19-8-7-9-21(16-19)30(4)24-22-10-5-6-11-23(22)31-17-27-29-25(31)28-24/h5-17H,1-4H3
InChIKeyJTEJRZFGWURNNU-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.01
Rot. Bonds3

About N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537093) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537093
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC NameN-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2ccccc12
InChIInChI=1S/C26H25N5/c1-26(2,3)20-14-12-18(13-15-20)19-8-7-9-21(16-19)30(4)24-22-10-5-6-11-23(22)31-17-27-29-25(31)28-24/h5-17H,1-4H3
InChIKeyJTEJRZFGWURNNU-UHFFFAOYSA-N
XLogP6.01
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methoxyphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537343
N-[4-[3-[methyl([1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]phenyl]phenyl]acetamide
CID 156557271
N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536787
N-methyl-N-pyridin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536634
N-methyl-N-phenyl-7-pyridin-4-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536467
8-chloro-N-methyl-N-[3-(4-propan-2-ylsulfonylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536755
N-(2,6-difluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536530
N-methyl-N-phenyl-8-pyridin-3-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536695
8-chloro-N-methyl-N-[3-[4-[2-(trifluoromethyl)oxetan-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537221
5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,3-dihydroindol-2-one
CID 156536939
8-chloro-N-methyl-N-[3-(2,4,6-trimethylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536503
N,N-diethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156556841

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537093) is N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2ccccc12.
What is the InChIKey of N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JTEJRZFGWURNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-26(2,3)20-14-12-18(13-15-20)19-8-7-9-21(16-19)30(4)24-22-10-5-6-11-23(22)31-17-27-29-25(31)28-24/h5-17H,1-4H3.
What are the key properties of N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 407.52 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).