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

C20H16ClF3N4O — CID 90410598

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccccc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyCJGVMBDHPYMJDI-LBPRGKRZSA-N
MW420.82 g/mol
LogP4.53
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90410598) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-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-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90410598
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccccc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyCJGVMBDHPYMJDI-LBPRGKRZSA-N
XLogP4.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-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-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90410598) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-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-phenyl-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-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1Cc2c(nnn2-c2ccccc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is CJGVMBDHPYMJDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-12-10-17-16(25-26-28(17)13-6-3-2-4-7-13)11-27(12)19(29)14-8-5-9-15(18(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 420.82 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90410598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).