4-dodecyl-2H-triazole

C14H27N3 — CID 10776277

IUPAC4-dodecyl-2H-triazole
SMILESCCCCCCCCCCCCc1cn[nH]n1
InChIInChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-17-16-14/h13H,2-12H2,1H3,(H,15,16,17)
InChIKeyJATLSJIWVNJRMN-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.27
Rot. Bonds11

About 4-dodecyl-2H-triazole

4-dodecyl-2H-triazole (PubChem CID 10776277) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-dodecyl-2H-triazole.

Molecular Properties

Compound Name4-dodecyl-2H-triazole
PubChem CID10776277
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-dodecyl-2H-triazole
SMILESCCCCCCCCCCCCc1cn[nH]n1
InChIInChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-17-16-14/h13H,2-12H2,1H3,(H,15,16,17)
InChIKeyJATLSJIWVNJRMN-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-dodecyl-2H-triazole?
The IUPAC name of 4-dodecyl-2H-triazole (CID 10776277) is 4-dodecyl-2H-triazole.
What is the SMILES notation for 4-dodecyl-2H-triazole?
The canonical SMILES for 4-dodecyl-2H-triazole is CCCCCCCCCCCCc1cn[nH]n1.
What is the InChIKey of 4-dodecyl-2H-triazole?
The InChIKey is JATLSJIWVNJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-17-16-14/h13H,2-12H2,1H3,(H,15,16,17).
What are the key properties of 4-dodecyl-2H-triazole?
4-dodecyl-2H-triazole has a molecular weight of 237.39 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2H-triazole is sourced from PubChem (CID 10776277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).