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

C26H20ClF2N5 — CID 156536898

IUPAC8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12
InChIInChI=1S/C26H20ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)24-21-12-11-19(27)14-22(21)34-25(23(28)29)31-32-26(34)30-24/h2-4,7-15,23H,5-6H2,1H3
InChIKeyKPAJITMALXKOSJ-UHFFFAOYSA-N
MW475.93 g/mol
LogP7.18
Rot. Bonds5

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

8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536898) has the molecular formula C26H20ClF2N5 and a molecular weight of 475.93 g/mol. Its IUPAC name is 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536898
Molecular FormulaC26H20ClF2N5
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12
InChIInChI=1S/C26H20ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)24-21-12-11-19(27)14-22(21)34-25(23(28)29)31-32-26(34)30-24/h2-4,7-15,23H,5-6H2,1H3
InChIKeyKPAJITMALXKOSJ-UHFFFAOYSA-N
XLogP7.18
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 57.18
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)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536898) is 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is KPAJITMALXKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)24-21-12-11-19(27)14-22(21)34-25(23(28)29)31-32-26(34)30-24/h2-4,7-15,23H,5-6H2,1H3.
What are the key properties of 8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 475.93 g/mol, XLogP of 7.18, 5 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)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).