1-dodecyl-1,2,4-triazole-3-carbonitrile

C15H26N4 — CID 62949584

IUPAC1-dodecyl-1,2,4-triazole-3-carbonitrile
SMILESCCCCCCCCCCCCn1cnc(C#N)n1
InChIInChI=1S/C15H26N4/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-17-15(13-16)18-19/h14H,2-12H2,1H3
InChIKeyFOJKRYYKEJHWIZ-UHFFFAOYSA-N
MW262.40 g/mol
LogP4.07
Rot. Bonds11

About 1-dodecyl-1,2,4-triazole-3-carbonitrile

1-dodecyl-1,2,4-triazole-3-carbonitrile (PubChem CID 62949584) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-dodecyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-dodecyl-1,2,4-triazole-3-carbonitrile
PubChem CID62949584
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name1-dodecyl-1,2,4-triazole-3-carbonitrile
SMILESCCCCCCCCCCCCn1cnc(C#N)n1
InChIInChI=1S/C15H26N4/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-17-15(13-16)18-19/h14H,2-12H2,1H3
InChIKeyFOJKRYYKEJHWIZ-UHFFFAOYSA-N
XLogP4.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-carbonitrile?
The IUPAC name of 1-dodecyl-1,2,4-triazole-3-carbonitrile (CID 62949584) is 1-dodecyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-dodecyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-dodecyl-1,2,4-triazole-3-carbonitrile is CCCCCCCCCCCCn1cnc(C#N)n1.
What is the InChIKey of 1-dodecyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is FOJKRYYKEJHWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-17-15(13-16)18-19/h14H,2-12H2,1H3.
What are the key properties of 1-dodecyl-1,2,4-triazole-3-carbonitrile?
1-dodecyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 262.40 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).