4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole

C17H18N6 — CID 56712500

IUPAC4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole
SMILESC1=CCC(c2cn(Cc3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H18N6/c1-3-7-13(8-4-1)15-11-23(22-19-15)12-16-18-17(21-20-16)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,18,20,21)
InChIKeyBRKIAZOSSAWXNC-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.94
Rot. Bonds4

About 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole

4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole (PubChem CID 56712500) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole
PubChem CID56712500
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole
SMILESC1=CCC(c2cn(Cc3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H18N6/c1-3-7-13(8-4-1)15-11-23(22-19-15)12-16-18-17(21-20-16)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,18,20,21)
InChIKeyBRKIAZOSSAWXNC-UHFFFAOYSA-N
XLogP2.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole?
The IUPAC name of 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole (CID 56712500) is 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole?
The canonical SMILES for 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole is C1=CCC(c2cn(Cc3nc(-c4ccccc4)n[nH]3)nn2)CC1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole?
The InChIKey is BRKIAZOSSAWXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-3-7-13(8-4-1)15-11-23(22-19-15)12-16-18-17(21-20-16)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,18,20,21).
What are the key properties of 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole?
4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole has a molecular weight of 306.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]triazole is sourced from PubChem (CID 56712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).