6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde

C12H7ClN6O2 — CID 137482097

IUPAC6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H7ClN6O2/c13-10-4-8(3-9(5-20)16-10)12-14-6-19(18-12)2-1-11-17-15-7-21-11/h1-7H/b2-1-
InChIKeyJZDIVIGEVGFVOR-UPHRSURJSA-N
MW302.68 g/mol
LogP1.82
Rot. Bonds4

About 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde

6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde (PubChem CID 137482097) has the molecular formula C12H7ClN6O2 and a molecular weight of 302.68 g/mol. Its IUPAC name is 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde
PubChem CID137482097
Molecular FormulaC12H7ClN6O2
Molecular Weight302.68 g/mol
Exact Mass302.03
IUPAC Name6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H7ClN6O2/c13-10-4-8(3-9(5-20)16-10)12-14-6-19(18-12)2-1-11-17-15-7-21-11/h1-7H/b2-1-
InChIKeyJZDIVIGEVGFVOR-UPHRSURJSA-N
XLogP1.82
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847606
2-[(Z)-2-[3-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 89027365

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde?
The IUPAC name of 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde (CID 137482097) is 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde is O=Cc1cc(-c2ncn(/C=C\c3nnco3)n2)cc(Cl)n1.
What is the InChIKey of 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde?
The InChIKey is JZDIVIGEVGFVOR-UPHRSURJSA-N. The full InChI is InChI=1S/C12H7ClN6O2/c13-10-4-8(3-9(5-20)16-10)12-14-6-19(18-12)2-1-11-17-15-7-21-11/h1-7H/b2-1-.
What are the key properties of 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde?
6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde has a molecular weight of 302.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 137482097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).