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

C25H19ClFN5 — CID 156537092

IUPAC8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(-c2ccc(C3CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C25H19ClFN5/c1-31(24-22-9-8-19(26)12-23(22)32-14-28-30-25(32)29-24)21-11-18(10-20(27)13-21)17-6-4-16(5-7-17)15-2-3-15/h4-15H,2-3H2,1H3
InChIKeyLNZRXISOYIQQEB-UHFFFAOYSA-N
MW443.91 g/mol
LogP6.38
Rot. Bonds4

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

8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537092) has the molecular formula C25H19ClFN5 and a molecular weight of 443.91 g/mol. Its IUPAC name is 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537092
Molecular FormulaC25H19ClFN5
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Name8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(-c2ccc(C3CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C25H19ClFN5/c1-31(24-22-9-8-19(26)12-23(22)32-14-28-30-25(32)29-24)21-11-18(10-20(27)13-21)17-6-4-16(5-7-17)15-2-3-15/h4-15H,2-3H2,1H3
InChIKeyLNZRXISOYIQQEB-UHFFFAOYSA-N
XLogP6.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537092) is 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(F)cc(-c2ccc(C3CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LNZRXISOYIQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5/c1-31(24-22-9-8-19(26)12-23(22)32-14-28-30-25(32)29-24)21-11-18(10-20(27)13-21)17-6-4-16(5-7-17)15-2-3-15/h4-15H,2-3H2,1H3.
What are the key properties of 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 443.91 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(4-cyclopropylphenyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).