2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole

C17H18N2O — CID 143237409

IUPAC2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole
SMILESC=C(C)/C=C\C(=C)c1nnc(C2=CC=C(C)C=CC2)o1
InChIInChI=1S/C17H18N2O/c1-12(2)8-10-14(4)16-18-19-17(20-16)15-7-5-6-13(3)9-11-15/h5-6,8-11H,1,4,7H2,2-3H3/b10-8-
InChIKeyLKZPGEJXAMEJRT-NTMALXAHSA-N
MW266.34 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole

2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole (PubChem CID 143237409) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole
PubChem CID143237409
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole
SMILESC=C(C)/C=C\C(=C)c1nnc(C2=CC=C(C)C=CC2)o1
InChIInChI=1S/C17H18N2O/c1-12(2)8-10-14(4)16-18-19-17(20-16)15-7-5-6-13(3)9-11-15/h5-6,8-11H,1,4,7H2,2-3H3/b10-8-
InChIKeyLKZPGEJXAMEJRT-NTMALXAHSA-N
XLogP4.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole (CID 143237409) is 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole is C=C(C)/C=C\C(=C)c1nnc(C2=CC=C(C)C=CC2)o1.
What is the InChIKey of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole?
The InChIKey is LKZPGEJXAMEJRT-NTMALXAHSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(2)8-10-14(4)16-18-19-17(20-16)15-7-5-6-13(3)9-11-15/h5-6,8-11H,1,4,7H2,2-3H3/b10-8-.
What are the key properties of 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole?
2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole has a molecular weight of 266.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 143237409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).