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

C26H19ClF3N5 — CID 156556882

IUPAC8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C26H19ClF3N5/c1-34(23-21-10-9-19(27)14-22(21)35-15-31-33-24(35)32-23)20-4-2-3-17(13-20)16-5-7-18(8-6-16)25(11-12-25)26(28,29)30/h2-10,13-15H,11-12H2,1H3
InChIKeyCWKURAAIVHZAAI-UHFFFAOYSA-N
MW493.92 g/mol
LogP6.96
Rot. Bonds4

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

8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556882) has the molecular formula C26H19ClF3N5 and a molecular weight of 493.92 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556882
Molecular FormulaC26H19ClF3N5
Molecular Weight493.92 g/mol
Exact Mass493.13
IUPAC Name8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C26H19ClF3N5/c1-34(23-21-10-9-19(27)14-22(21)35-15-31-33-24(35)32-23)20-4-2-3-17(13-20)16-5-7-18(8-6-16)25(11-12-25)26(28,29)30/h2-10,13-15H,11-12H2,1H3
InChIKeyCWKURAAIVHZAAI-UHFFFAOYSA-N
XLogP6.96
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 56.96
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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556882) is 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is CWKURAAIVHZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5/c1-34(23-21-10-9-19(27)14-22(21)35-15-31-33-24(35)32-23)20-4-2-3-17(13-20)16-5-7-18(8-6-16)25(11-12-25)26(28,29)30/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 493.92 g/mol, XLogP of 6.96, 4 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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).