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

C22H21ClF3N7 — CID 156557173

IUPAC8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(N2CCN(CC(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H21ClF3N7/c1-30(20-18-6-5-15(23)11-19(18)33-14-27-29-21(33)28-20)16-3-2-4-17(12-16)32-9-7-31(8-10-32)13-22(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyCMYXCIWJVAJNNW-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.38
Rot. Bonds4

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

8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557173) has the molecular formula C22H21ClF3N7 and a molecular weight of 475.91 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557173
Molecular FormulaC22H21ClF3N7
Molecular Weight475.91 g/mol
Exact Mass475.15
IUPAC Name8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(N2CCN(CC(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H21ClF3N7/c1-30(20-18-6-5-15(23)11-19(18)33-14-27-29-21(33)28-20)16-3-2-4-17(12-16)32-9-7-31(8-10-32)13-22(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyCMYXCIWJVAJNNW-UHFFFAOYSA-N
XLogP4.38
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557173) is 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(N2CCN(CC(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is CMYXCIWJVAJNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7/c1-30(20-18-6-5-15(23)11-19(18)33-14-27-29-21(33)28-20)16-3-2-4-17(12-16)32-9-7-31(8-10-32)13-22(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 475.91 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).