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

C19H14ClF3N4O — CID 129135340

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2nnc3c2CCNC3)c1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF3N4O/c20-17-13(5-2-6-14(17)19(21,22)23)18(28)11-3-1-4-12(9-11)27-16-7-8-24-10-15(16)25-26-27/h1-6,9,24H,7-8,10H2
InChIKeyJKMYFKQBMGGKES-UHFFFAOYSA-N
MW406.80 g/mol
LogP3.82
Rot. Bonds3

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

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone (PubChem CID 129135340) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone
PubChem CID129135340
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2nnc3c2CCNC3)c1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF3N4O/c20-17-13(5-2-6-14(17)19(21,22)23)18(28)11-3-1-4-12(9-11)27-16-7-8-24-10-15(16)25-26-27/h1-6,9,24H,7-8,10H2
InChIKeyJKMYFKQBMGGKES-UHFFFAOYSA-N
XLogP3.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone (CID 129135340) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone is O=C(c1cccc(-n2nnc3c2CCNC3)c1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone?
The InChIKey is JKMYFKQBMGGKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c20-17-13(5-2-6-14(17)19(21,22)23)18(28)11-3-1-4-12(9-11)27-16-7-8-24-10-15(16)25-26-27/h1-6,9,24H,7-8,10H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone has a molecular weight of 406.80 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)phenyl]methanone is sourced from PubChem (CID 129135340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).