(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C15H12ClF3N4 — CID 121350773

IUPAC(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)ccn1
InChIInChI=1S/C15H12ClF3N4/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19/h1,3,5-6,9H,2,4,7H2,(H,21,22)/t9-/m0/s1
InChIKeyNBDVLZNQMRANIW-VIFPVBQESA-N
MW340.74 g/mol
LogP3.82
Rot. Bonds1

About (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121350773) has the molecular formula C15H12ClF3N4 and a molecular weight of 340.74 g/mol. Its IUPAC name is (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121350773
Molecular FormulaC15H12ClF3N4
Molecular Weight340.74 g/mol
Exact Mass340.07
IUPAC Name(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)ccn1
InChIInChI=1S/C15H12ClF3N4/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19/h1,3,5-6,9H,2,4,7H2,(H,21,22)/t9-/m0/s1
InChIKeyNBDVLZNQMRANIW-VIFPVBQESA-N
XLogP3.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121350773) is (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is FC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)ccn1.
What is the InChIKey of (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is NBDVLZNQMRANIW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClF3N4/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19/h1,3,5-6,9H,2,4,7H2,(H,21,22)/t9-/m0/s1.
What are the key properties of (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 340.74 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121350773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).