5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile

C10H11N7O — CID 91257957

IUPAC5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
SMILESCCCCc1nnn(C(=O)n2ccnn2)c1C#N
InChIInChI=1S/C10H11N7O/c1-2-3-4-8-9(7-11)17(15-13-8)10(18)16-6-5-12-14-16/h5-6H,2-4H2,1H3
InChIKeyVVTTYDKPAGIOGB-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.60
Rot. Bonds3

About 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile

5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile (PubChem CID 91257957) has the molecular formula C10H11N7O and a molecular weight of 245.25 g/mol. Its IUPAC name is 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
PubChem CID91257957
Molecular FormulaC10H11N7O
Molecular Weight245.25 g/mol
Exact Mass245.10
IUPAC Name5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
SMILESCCCCc1nnn(C(=O)n2ccnn2)c1C#N
InChIInChI=1S/C10H11N7O/c1-2-3-4-8-9(7-11)17(15-13-8)10(18)16-6-5-12-14-16/h5-6H,2-4H2,1H3
InChIKeyVVTTYDKPAGIOGB-UHFFFAOYSA-N
XLogP0.60
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile (CID 91257957) is 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile is CCCCc1nnn(C(=O)n2ccnn2)c1C#N.
What is the InChIKey of 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The InChIKey is VVTTYDKPAGIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O/c1-2-3-4-8-9(7-11)17(15-13-8)10(18)16-6-5-12-14-16/h5-6H,2-4H2,1H3.
What are the key properties of 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile has a molecular weight of 245.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile is sourced from PubChem (CID 91257957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).