1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole

C11H13N3 — CID 19813965

IUPAC1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole
SMILESC=CC1(Cn2cncn2)C=CC=CC1
InChIInChI=1S/C11H13N3/c1-2-11(6-4-3-5-7-11)8-14-10-12-9-13-14/h2-6,9-10H,1,7-8H2
InChIKeyVVRBYJUHTZUDRL-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.97
Rot. Bonds3

About 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole

1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole (PubChem CID 19813965) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole
PubChem CID19813965
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole
SMILESC=CC1(Cn2cncn2)C=CC=CC1
InChIInChI=1S/C11H13N3/c1-2-11(6-4-3-5-7-11)8-14-10-12-9-13-14/h2-6,9-10H,1,7-8H2
InChIKeyVVRBYJUHTZUDRL-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole (CID 19813965) is 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole is C=CC1(Cn2cncn2)C=CC=CC1.
What is the InChIKey of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole?
The InChIKey is VVRBYJUHTZUDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-2-11(6-4-3-5-7-11)8-14-10-12-9-13-14/h2-6,9-10H,1,7-8H2.
What are the key properties of 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole?
1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole has a molecular weight of 187.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 19813965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).