3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole

C26H17N3 — CID 146518266

IUPAC3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
SMILESC1#CC/C=C\C(c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)C#C1
InChIInChI=1S/C26H17N3/c1-2-5-13-21(14-6-3-1)25-27-28-26(22-15-7-4-8-16-22)29(25)24-19-11-17-20-12-9-10-18-23(20)24/h4-5,7-13,15-19,21H,2H2/b13-5-
InChIKeyYEXWKKRCZSWNIV-ACAGNQJTSA-N
MW371.44 g/mol
LogP5.14
Rot. Bonds3

About 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole

3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole (PubChem CID 146518266) has the molecular formula C26H17N3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
PubChem CID146518266
Molecular FormulaC26H17N3
Molecular Weight371.44 g/mol
Exact Mass371.14
IUPAC Name3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
SMILESC1#CC/C=C\C(c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)C#C1
InChIInChI=1S/C26H17N3/c1-2-5-13-21(14-6-3-1)25-27-28-26(22-15-7-4-8-16-22)29(25)24-19-11-17-20-12-9-10-18-23(20)24/h4-5,7-13,15-19,21H,2H2/b13-5-
InChIKeyYEXWKKRCZSWNIV-ACAGNQJTSA-N
XLogP5.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole (CID 146518266) is 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole is C1#CC/C=C\C(c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)C#C1.
What is the InChIKey of 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
The InChIKey is YEXWKKRCZSWNIV-ACAGNQJTSA-N. The full InChI is InChI=1S/C26H17N3/c1-2-5-13-21(14-6-3-1)25-27-28-26(22-15-7-4-8-16-22)29(25)24-19-11-17-20-12-9-10-18-23(20)24/h4-5,7-13,15-19,21H,2H2/b13-5-.
What are the key properties of 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole?
3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole has a molecular weight of 371.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7Z)-cyclooct-7-en-2,4-diyn-1-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 146518266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).