1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H14ClF4N5 — CID 175789972

IUPAC1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1nc2nnc(Cl)n2c2ccc(F)cc12
InChIInChI=1S/C23H14ClF4N5/c1-32(17-4-2-3-14(11-17)13-5-7-15(8-6-13)23(26,27)28)20-18-12-16(25)9-10-19(18)33-21(24)30-31-22(33)29-20/h2-12H,1H3
InChIKeyYOLQZEGJIXFCTD-UHFFFAOYSA-N
MW471.85 g/mol
LogP6.52
Rot. Bonds3

About 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175789972) has the molecular formula C23H14ClF4N5 and a molecular weight of 471.85 g/mol. Its IUPAC name is 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID175789972
Molecular FormulaC23H14ClF4N5
Molecular Weight471.85 g/mol
Exact Mass471.09
IUPAC Name1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1nc2nnc(Cl)n2c2ccc(F)cc12
InChIInChI=1S/C23H14ClF4N5/c1-32(17-4-2-3-14(11-17)13-5-7-15(8-6-13)23(26,27)28)20-18-12-16(25)9-10-19(18)33-21(24)30-31-22(33)29-20/h2-12H,1H3
InChIKeyYOLQZEGJIXFCTD-UHFFFAOYSA-N
XLogP6.52
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175789972) is 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1nc2nnc(Cl)n2c2ccc(F)cc12.
What is the InChIKey of 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is YOLQZEGJIXFCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N5/c1-32(17-4-2-3-14(11-17)13-5-7-15(8-6-13)23(26,27)28)20-18-12-16(25)9-10-19(18)33-21(24)30-31-22(33)29-20/h2-12H,1H3.
What are the key properties of 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 471.85 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175789972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).