1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone

C18H14Cl2FN5O — CID 172799003

IUPAC1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2nnc3c2CCNC3)nc1)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN5O/c19-17-11(2-3-12(21)18(17)20)15(27)7-10-1-4-16(23-8-10)26-14-5-6-22-9-13(14)24-25-26/h1-4,8,22H,5-7,9H2
InChIKeyQPFBOXLXQOBYGO-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.18
Rot. Bonds4

About 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone

1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone (PubChem CID 172799003) has the molecular formula C18H14Cl2FN5O and a molecular weight of 406.25 g/mol. Its IUPAC name is 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone
PubChem CID172799003
Molecular FormulaC18H14Cl2FN5O
Molecular Weight406.25 g/mol
Exact Mass405.06
IUPAC Name1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2nnc3c2CCNC3)nc1)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN5O/c19-17-11(2-3-12(21)18(17)20)15(27)7-10-1-4-16(23-8-10)26-14-5-6-22-9-13(14)24-25-26/h1-4,8,22H,5-7,9H2
InChIKeyQPFBOXLXQOBYGO-UHFFFAOYSA-N
XLogP3.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone (CID 172799003) is 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone is O=C(Cc1ccc(-n2nnc3c2CCNC3)nc1)c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is QPFBOXLXQOBYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5O/c19-17-11(2-3-12(21)18(17)20)15(27)7-10-1-4-16(23-8-10)26-14-5-6-22-9-13(14)24-25-26/h1-4,8,22H,5-7,9H2.
What are the key properties of 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone?
1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 406.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-4-fluorophenyl)-2-[6-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 172799003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).