5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

C12H15N7O — CID 69384641

IUPAC5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCCCCc1nc(C#N)nn1C(=O)n1cncn1
InChIInChI=1S/C12H15N7O/c1-2-3-4-5-6-11-16-10(7-13)17-19(11)12(20)18-9-14-8-15-18/h8-9H,2-6H2,1H3
InChIKeyAGNMWPRTGDHSFY-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.38
Rot. Bonds5

About 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 69384641) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
PubChem CID69384641
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCCCCc1nc(C#N)nn1C(=O)n1cncn1
InChIInChI=1S/C12H15N7O/c1-2-3-4-5-6-11-16-10(7-13)17-19(11)12(20)18-9-14-8-15-18/h8-9H,2-6H2,1H3
InChIKeyAGNMWPRTGDHSFY-UHFFFAOYSA-N
XLogP1.38
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (CID 69384641) is 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is CCCCCCc1nc(C#N)nn1C(=O)n1cncn1.
What is the InChIKey of 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AGNMWPRTGDHSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c1-2-3-4-5-6-11-16-10(7-13)17-19(11)12(20)18-9-14-8-15-18/h8-9H,2-6H2,1H3.
What are the key properties of 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69384641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).