(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H12Cl2FN5O2 — CID 136660106

IUPAC(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1Cl)N1CCn2c(nnc2-c2ccc(O)cn2)C1
InChIInChI=1S/C17H12Cl2FN5O2/c18-11-3-2-10(14(19)15(11)20)17(27)24-5-6-25-13(8-24)22-23-16(25)12-4-1-9(26)7-21-12/h1-4,7,26H,5-6,8H2
InChIKeyIDKOMJQLXGYVOS-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.15
Rot. Bonds2

About (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 136660106) has the molecular formula C17H12Cl2FN5O2 and a molecular weight of 408.22 g/mol. Its IUPAC name is (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID136660106
Molecular FormulaC17H12Cl2FN5O2
Molecular Weight408.22 g/mol
Exact Mass407.04
IUPAC Name(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1Cl)N1CCn2c(nnc2-c2ccc(O)cn2)C1
InChIInChI=1S/C17H12Cl2FN5O2/c18-11-3-2-10(14(19)15(11)20)17(27)24-5-6-25-13(8-24)22-23-16(25)12-4-1-9(26)7-21-12/h1-4,7,26H,5-6,8H2
InChIKeyIDKOMJQLXGYVOS-UHFFFAOYSA-N
XLogP3.15
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.15
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 (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 136660106) is (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(Cl)c(F)c1Cl)N1CCn2c(nnc2-c2ccc(O)cn2)C1.
What is the InChIKey of (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is IDKOMJQLXGYVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN5O2/c18-11-3-2-10(14(19)15(11)20)17(27)24-5-6-25-13(8-24)22-23-16(25)12-4-1-9(26)7-21-12/h1-4,7,26H,5-6,8H2.
What are the key properties of (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 408.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-fluorophenyl)-[3-(5-hydroxy-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 136660106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).