1-dodecyl-1,2,4-triazole

C14H27N3 — CID 13020081

IUPAC1-dodecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCn1cncn1
InChIInChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-15-13-16-17/h13-14H,2-12H2,1H3
InChIKeyBKYNLOMMMIBZNS-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.20
Rot. Bonds11

About 1-dodecyl-1,2,4-triazole

1-dodecyl-1,2,4-triazole (PubChem CID 13020081) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-dodecyl-1,2,4-triazole.

Molecular Properties

Compound Name1-dodecyl-1,2,4-triazole
PubChem CID13020081
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-dodecyl-1,2,4-triazole
SMILESCCCCCCCCCCCCn1cncn1
InChIInChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-15-13-16-17/h13-14H,2-12H2,1H3
InChIKeyBKYNLOMMMIBZNS-UHFFFAOYSA-N
XLogP4.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.20
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-dodecyl-1,2,4-triazole?
The IUPAC name of 1-dodecyl-1,2,4-triazole (CID 13020081) is 1-dodecyl-1,2,4-triazole.
What is the SMILES notation for 1-dodecyl-1,2,4-triazole?
The canonical SMILES for 1-dodecyl-1,2,4-triazole is CCCCCCCCCCCCn1cncn1.
What is the InChIKey of 1-dodecyl-1,2,4-triazole?
The InChIKey is BKYNLOMMMIBZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-9-10-11-12-17-14-15-13-16-17/h13-14H,2-12H2,1H3.
What are the key properties of 1-dodecyl-1,2,4-triazole?
1-dodecyl-1,2,4-triazole has a molecular weight of 237.39 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1,2,4-triazole is sourced from PubChem (CID 13020081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).