1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole

C16H28N6 — CID 57396677

IUPAC1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole
SMILESc1ncn(CCCCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C16H28N6/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22/h13-16H,1-12H2
InChIKeyHBMOSLZSEYOCMD-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.47
Rot. Bonds13

About 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole

1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole (PubChem CID 57396677) has the molecular formula C16H28N6 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole
PubChem CID57396677
Molecular FormulaC16H28N6
Molecular Weight304.44 g/mol
Exact Mass304.24
IUPAC Name1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole
SMILESc1ncn(CCCCCCCCCCCCn2cncn2)n1
InChIInChI=1S/C16H28N6/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22/h13-16H,1-12H2
InChIKeyHBMOSLZSEYOCMD-UHFFFAOYSA-N
XLogP3.47
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole?
The IUPAC name of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole (CID 57396677) is 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole.
What is the SMILES notation for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole?
The canonical SMILES for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole is c1ncn(CCCCCCCCCCCCn2cncn2)n1.
What is the InChIKey of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole?
The InChIKey is HBMOSLZSEYOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6/c1(3-5-7-9-11-21-15-17-13-19-21)2-4-6-8-10-12-22-16-18-14-20-22/h13-16H,1-12H2.
What are the key properties of 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole?
1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole has a molecular weight of 304.44 g/mol, XLogP of 3.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(1,2,4-triazol-1-yl)dodecyl]-1,2,4-triazole is sourced from PubChem (CID 57396677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).