(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C25H24ClF3N6 — CID 157186830

IUPAC(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESClc1ccc2c(n1)N[C@H]1CCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1
InChIInChI=1S/C16H14F3N3.C9H10ClN3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6/h1-5,8,12H,6-7,9H2,(H,20,21);1-2,6H,3-5H2,(H,11,12)/t12-;6-/m00/s1
InChIKeyAPFIEFGXNVDRLH-PRNXVQILSA-N
MW500.96 g/mol
LogP5.51
Rot. Bonds1

About (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 157186830) has the molecular formula C25H24ClF3N6 and a molecular weight of 500.96 g/mol. Its IUPAC name is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID157186830
Molecular FormulaC25H24ClF3N6
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Name(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESClc1ccc2c(n1)N[C@H]1CCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1
InChIInChI=1S/C16H14F3N3.C9H10ClN3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6/h1-5,8,12H,6-7,9H2,(H,20,21);1-2,6H,3-5H2,(H,11,12)/t12-;6-/m00/s1
InChIKeyAPFIEFGXNVDRLH-PRNXVQILSA-N
XLogP5.51
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

5-(3-Trifluoromethylphenyl)-1,6,8-triaza-tricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 73012819
(4R)-7-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepine
CID 97304903
(4S)-7-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepine
CID 97304904
(9S)-N-[3-(piperazin-1-ylmethyl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698483
(9S,10R)-10-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118124623
(9S)-N-(4,6-dimethylpyridin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968968
(9S)-N-(3-chloropyridin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969037
(9S)-5-[4-chloro-3-(trifluoromethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969271
(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350548
(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350555
(9S)-4-chloro-5-[6-(trifluoromethyl)pyridin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121350561
(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350669

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 157186830) is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Clc1ccc2c(n1)N[C@H]1CCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.
What is the InChIKey of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is APFIEFGXNVDRLH-PRNXVQILSA-N. The full InChI is InChI=1S/C16H14F3N3.C9H10ClN3/c17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6/h1-5,8,12H,6-7,9H2,(H,20,21);1-2,6H,3-5H2,(H,11,12)/t12-;6-/m00/s1.
What are the key properties of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 500.96 g/mol, XLogP of 5.51, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 157186830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).