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

C18H14ClF3N4OS — CID 90456097

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1
InChIKeyGRXSJFATZNFEHW-JTQLQIEISA-N
MW426.85 g/mol
LogP4.59
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90456097) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-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-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90456097
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1
InChIKeyGRXSJFATZNFEHW-JTQLQIEISA-N
XLogP4.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.59
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-thiophen-3-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-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90456097) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-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-thiophen-3-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-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is GRXSJFATZNFEHW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-10-7-15-14(23-24-26(15)11-5-6-28-9-11)8-25(10)17(27)12-3-2-4-13(16(12)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 426.85 g/mol, XLogP of 4.59, 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-thiophen-3-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).