2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

C14H10N6O — CID 89027489

IUPAC2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13/h3-9H,1H3/b4-3-
InChIKeyHVPQBKMTMHKHIU-ARJAWSKDSA-N
MW278.28 g/mol
LogP2.82
Rot. Bonds3

About 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 89027489) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID89027489
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13/h3-9H,1H3/b4-3-
InChIKeyHVPQBKMTMHKHIU-ARJAWSKDSA-N
XLogP2.82
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(2-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57519758
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847683
2-[2-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 76553592
2-[2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 77942083
2-[2-[3-[3-(2-Methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 123514889
2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 157265920
2-[(E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 88761269
2-[(Z)-2-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 159322845
2-[(Z)-2-[3-(3-iodophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 68176071
2-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847574

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 89027489) is 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is [C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.
What is the InChIKey of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is HVPQBKMTMHKHIU-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H10N6O/c1-10-5-11(7-12(6-10)15-2)14-16-8-20(19-14)4-3-13-18-17-9-21-13/h3-9H,1H3/b4-3-.
What are the key properties of 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 278.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 89027489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).