7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline

C27H22ClF3N6O — CID 16956352

IUPAC7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline
SMILESCOc1ccccc1N1CCN(c2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)CC1
InChIInChI=1S/C27H22ClF3N6O/c1-38-23-8-3-2-7-22(23)35-11-13-36(14-12-35)25-20-16-19(28)9-10-21(20)37-26(32-25)24(33-34-37)17-5-4-6-18(15-17)27(29,30)31/h2-10,15-16H,11-14H2,1H3
InChIKeyPZVJNJXIJNKLLE-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.95
Rot. Bonds4

About 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline

7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline (PubChem CID 16956352) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline
PubChem CID16956352
Molecular FormulaC27H22ClF3N6O
Molecular Weight538.96 g/mol
Exact Mass538.15
IUPAC Name7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline
SMILESCOc1ccccc1N1CCN(c2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)CC1
InChIInChI=1S/C27H22ClF3N6O/c1-38-23-8-3-2-7-22(23)35-11-13-36(14-12-35)25-20-16-19(28)9-10-21(20)37-26(32-25)24(33-34-37)17-5-4-6-18(15-17)27(29,30)31/h2-10,15-16H,11-14H2,1H3
InChIKeyPZVJNJXIJNKLLE-UHFFFAOYSA-N
XLogP5.95
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline?
The IUPAC name of 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline (CID 16956352) is 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline?
The canonical SMILES for 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline is COc1ccccc1N1CCN(c2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)CC1.
What is the InChIKey of 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline?
The InChIKey is PZVJNJXIJNKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c1-38-23-8-3-2-7-22(23)35-11-13-36(14-12-35)25-20-16-19(28)9-10-21(20)37-26(32-25)24(33-34-37)17-5-4-6-18(15-17)27(29,30)31/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline?
7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline has a molecular weight of 538.96 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 16956352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).