1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole

C19H21N5 — CID 56716481

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole
SMILESC1=CCC(c2cn(Cc3nccn3Cc3ccccc3)nn2)CC1
InChIInChI=1S/C19H21N5/c1-3-7-16(8-4-1)13-23-12-11-20-19(23)15-24-14-18(21-22-24)17-9-5-2-6-10-17/h1-5,7-8,11-12,14,17H,6,9-10,13,15H2
InChIKeyGFJUJEHPNCLOJW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.39
Rot. Bonds5

About 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole

1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole (PubChem CID 56716481) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole
PubChem CID56716481
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole
SMILESC1=CCC(c2cn(Cc3nccn3Cc3ccccc3)nn2)CC1
InChIInChI=1S/C19H21N5/c1-3-7-16(8-4-1)13-23-12-11-20-19(23)15-24-14-18(21-22-24)17-9-5-2-6-10-17/h1-5,7-8,11-12,14,17H,6,9-10,13,15H2
InChIKeyGFJUJEHPNCLOJW-UHFFFAOYSA-N
XLogP3.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole (CID 56716481) is 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole is C1=CCC(c2cn(Cc3nccn3Cc3ccccc3)nn2)CC1.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole?
The InChIKey is GFJUJEHPNCLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-3-7-16(8-4-1)13-23-12-11-20-19(23)15-24-14-18(21-22-24)17-9-5-2-6-10-17/h1-5,7-8,11-12,14,17H,6,9-10,13,15H2.
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole?
1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole has a molecular weight of 319.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-4-cyclohex-3-en-1-yltriazole is sourced from PubChem (CID 56716481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).