2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

C12H9ClN6O2 — CID 76555431

IUPAC2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H9ClN6O2/c1-20-11-5-8(4-9(13)16-11)12-14-6-19(18-12)3-2-10-17-15-7-21-10/h2-7H,1H3
InChIKeyBHVDPPLTZZNMRY-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 76555431) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID76555431
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1
InChIInChI=1S/C12H9ClN6O2/c1-20-11-5-8(4-9(13)16-11)12-14-6-19(18-12)3-2-10-17-15-7-21-10/h2-7H,1H3
InChIKeyBHVDPPLTZZNMRY-UHFFFAOYSA-N
XLogP2.01
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 76555431) is 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is COc1cc(-c2ncn(C=Cc3nnco3)n2)cc(Cl)n1.
What is the InChIKey of 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is BHVDPPLTZZNMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c1-20-11-5-8(4-9(13)16-11)12-14-6-19(18-12)3-2-10-17-15-7-21-10/h2-7H,1H3.
What are the key properties of 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 304.70 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 76555431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).