2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile

C7H9N5 — CID 87805016

IUPAC2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
SMILESCC(C)N1N=CN(C#N)C1C#N
InChIInChI=1S/C7H9N5/c1-6(2)12-7(3-8)11(4-9)5-10-12/h5-7H,1-2H3
InChIKeyANNORRAATRXFJB-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.29
Rot. Bonds1

About 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile

2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile (PubChem CID 87805016) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
PubChem CID87805016
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
SMILESCC(C)N1N=CN(C#N)C1C#N
InChIInChI=1S/C7H9N5/c1-6(2)12-7(3-8)11(4-9)5-10-12/h5-7H,1-2H3
InChIKeyANNORRAATRXFJB-UHFFFAOYSA-N
XLogP0.29
TPSA66.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87803793
2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804498
2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804786
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525
2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804422
4-butyl-2-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69385016
2-propan-2-yl-3,4-bis(trichloromethyl)-3H-1,2,4-triazole
CID 87804928
2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804644
4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 87804115
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 87804687

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The IUPAC name of 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile (CID 87805016) is 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile.
What is the SMILES notation for 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The canonical SMILES for 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile is CC(C)N1N=CN(C#N)C1C#N.
What is the InChIKey of 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile?
The InChIKey is ANNORRAATRXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-6(2)12-7(3-8)11(4-9)5-10-12/h5-7H,1-2H3.
What are the key properties of 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile?
2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile is sourced from PubChem (CID 87805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).