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

C10H11N7O — CID 69381095

IUPAC5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)Cc1nc(C#N)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11N7O/c1-7(2)3-9-14-8(4-11)15-17(9)10(18)16-6-12-5-13-16/h5-7H,3H2,1-2H3
InChIKeyCOOISSZTMZJHSO-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.46
Rot. Bonds2

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

5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 69381095) has the molecular formula C10H11N7O and a molecular weight of 245.25 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
PubChem CID69381095
Molecular FormulaC10H11N7O
Molecular Weight245.25 g/mol
Exact Mass245.10
IUPAC Name5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)Cc1nc(C#N)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11N7O/c1-7(2)3-9-14-8(4-11)15-17(9)10(18)16-6-12-5-13-16/h5-7H,3H2,1-2H3
InChIKeyCOOISSZTMZJHSO-UHFFFAOYSA-N
XLogP0.46
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (CID 69381095) is 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is CC(C)Cc1nc(C#N)nn1C(=O)n1cncn1.
What is the InChIKey of 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is COOISSZTMZJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O/c1-7(2)3-9-14-8(4-11)15-17(9)10(18)16-6-12-5-13-16/h5-7H,3H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 245.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69381095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).