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

C19H14ClF3N4O — CID 86270910

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccccc2)C1
InChIInChI=1S/C19H14ClF3N4O/c20-17-13(7-4-8-14(17)19(21,22)23)18(28)26-10-9-16-15(11-26)24-25-27(16)12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeySQRLNRNKCKCMFY-UHFFFAOYSA-N
MW406.80 g/mol
LogP4.14
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 86270910) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID86270910
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccccc2)C1
InChIInChI=1S/C19H14ClF3N4O/c20-17-13(7-4-8-14(17)19(21,22)23)18(28)26-10-9-16-15(11-26)24-25-27(16)12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeySQRLNRNKCKCMFY-UHFFFAOYSA-N
XLogP4.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone (CID 86270910) is [2-chloro-3-(trifluoromethyl)phenyl]-(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]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ccccc2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is SQRLNRNKCKCMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c20-17-13(7-4-8-14(17)19(21,22)23)18(28)26-10-9-16-15(11-26)24-25-27(16)12-5-2-1-3-6-12/h1-8H,9-11H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 406.80 g/mol, XLogP of 4.14, 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]-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 86270910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).