1-(1-ethynylcyclooctyl)-4-phenyltriazole

C18H21N3 — CID 130403978

IUPAC1-(1-ethynylcyclooctyl)-4-phenyltriazole
SMILESC#CC1(n2cc(-c3ccccc3)nn2)CCCCCCC1
InChIInChI=1S/C18H21N3/c1-2-18(13-9-4-3-5-10-14-18)21-15-17(19-20-21)16-11-7-6-8-12-16/h1,6-8,11-12,15H,3-5,9-10,13-14H2
InChIKeyHKGWRKNONVSPIG-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.02
Rot. Bonds2

About 1-(1-ethynylcyclooctyl)-4-phenyltriazole

1-(1-ethynylcyclooctyl)-4-phenyltriazole (PubChem CID 130403978) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(1-ethynylcyclooctyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(1-ethynylcyclooctyl)-4-phenyltriazole
PubChem CID130403978
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-(1-ethynylcyclooctyl)-4-phenyltriazole
SMILESC#CC1(n2cc(-c3ccccc3)nn2)CCCCCCC1
InChIInChI=1S/C18H21N3/c1-2-18(13-9-4-3-5-10-14-18)21-15-17(19-20-21)16-11-7-6-8-12-16/h1,6-8,11-12,15H,3-5,9-10,13-14H2
InChIKeyHKGWRKNONVSPIG-UHFFFAOYSA-N
XLogP4.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclooctyl)-4-phenyltriazole?
The IUPAC name of 1-(1-ethynylcyclooctyl)-4-phenyltriazole (CID 130403978) is 1-(1-ethynylcyclooctyl)-4-phenyltriazole.
What is the SMILES notation for 1-(1-ethynylcyclooctyl)-4-phenyltriazole?
The canonical SMILES for 1-(1-ethynylcyclooctyl)-4-phenyltriazole is C#CC1(n2cc(-c3ccccc3)nn2)CCCCCCC1.
What is the InChIKey of 1-(1-ethynylcyclooctyl)-4-phenyltriazole?
The InChIKey is HKGWRKNONVSPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-18(13-9-4-3-5-10-14-18)21-15-17(19-20-21)16-11-7-6-8-12-16/h1,6-8,11-12,15H,3-5,9-10,13-14H2.
What are the key properties of 1-(1-ethynylcyclooctyl)-4-phenyltriazole?
1-(1-ethynylcyclooctyl)-4-phenyltriazole has a molecular weight of 279.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclooctyl)-4-phenyltriazole is sourced from PubChem (CID 130403978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).