1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole

C25H47N3 — CID 67557686

IUPAC1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole
SMILESCCCCCCCCCC(C)c1ncn(C2CCCCCCCCCCC2)n1
InChIInChI=1S/C25H47N3/c1-3-4-5-6-10-13-16-19-23(2)25-26-22-28(27-25)24-20-17-14-11-8-7-9-12-15-18-21-24/h22-24H,3-21H2,1-2H3
InChIKeyJZLNFTNWFOQUDS-UHFFFAOYSA-N
MW389.67 g/mol
LogP8.37
Rot. Bonds10

About 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole

1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole (PubChem CID 67557686) has the molecular formula C25H47N3 and a molecular weight of 389.67 g/mol. Its IUPAC name is 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole
PubChem CID67557686
Molecular FormulaC25H47N3
Molecular Weight389.67 g/mol
Exact Mass389.38
IUPAC Name1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole
SMILESCCCCCCCCCC(C)c1ncn(C2CCCCCCCCCCC2)n1
InChIInChI=1S/C25H47N3/c1-3-4-5-6-10-13-16-19-23(2)25-26-22-28(27-25)24-20-17-14-11-8-7-9-12-15-18-21-24/h22-24H,3-21H2,1-2H3
InChIKeyJZLNFTNWFOQUDS-UHFFFAOYSA-N
XLogP8.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole?
The IUPAC name of 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole (CID 67557686) is 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole is CCCCCCCCCC(C)c1ncn(C2CCCCCCCCCCC2)n1.
What is the InChIKey of 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole?
The InChIKey is JZLNFTNWFOQUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3/c1-3-4-5-6-10-13-16-19-23(2)25-26-22-28(27-25)24-20-17-14-11-8-7-9-12-15-18-21-24/h22-24H,3-21H2,1-2H3.
What are the key properties of 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole?
1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole has a molecular weight of 389.67 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-undecan-2-yl-1,2,4-triazole is sourced from PubChem (CID 67557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).