N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C26H23ClFN5 — CID 156537129

IUPACN-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccc(F)c(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C26H23ClFN5/c1-26(2,3)17-7-5-16(6-8-17)21-14-19(10-12-22(21)28)32(4)24-20-11-9-18(27)13-23(20)33-15-29-31-25(33)30-24/h5-15H,1-4H3
InChIKeyDZZGGRJTDBJHMB-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.80
Rot. Bonds3

About N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537129) has the molecular formula C26H23ClFN5 and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537129
Molecular FormulaC26H23ClFN5
Molecular Weight459.96 g/mol
Exact Mass459.16
IUPAC NameN-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccc(F)c(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C26H23ClFN5/c1-26(2,3)17-7-5-16(6-8-17)21-14-19(10-12-22(21)28)32(4)24-20-11-9-18(27)13-23(20)33-15-29-31-25(33)30-24/h5-15H,1-4H3
InChIKeyDZZGGRJTDBJHMB-UHFFFAOYSA-N
XLogP6.80
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537129) is N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccc(F)c(-c2ccc(C(C)(C)C)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DZZGGRJTDBJHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5/c1-26(2,3)17-7-5-16(6-8-17)21-14-19(10-12-22(21)28)32(4)24-20-11-9-18(27)13-23(20)33-15-29-31-25(33)30-24/h5-15H,1-4H3.
What are the key properties of N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(4-tert-butylphenyl)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 459.96 g/mol, XLogP of 6.80, 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)-4-fluorophenyl]-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).