[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C19H15ClF3N5O — CID 90410264

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeySISYDQNAILIMSB-NSHDSACASA-N
MW421.81 g/mol
LogP3.92
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90410264) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90410264
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeySISYDQNAILIMSB-NSHDSACASA-N
XLogP3.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90410264) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is SISYDQNAILIMSB-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-11-9-15-14(25-26-28(15)16-7-2-3-8-24-16)10-27(11)18(29)12-5-4-6-13(17(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 421.81 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90410264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).