2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile

C5H7N5O2 — CID 69388041

IUPAC2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
SMILESCCN1N=CN([N+](=O)[O-])C1C#N
InChIInChI=1S/C5H7N5O2/c1-2-8-5(3-6)9(4-7-8)10(11)12/h4-5H,2H2,1H3
InChIKeyVBVRFBYZTRTBOC-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.39
Rot. Bonds2

About 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile

2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 69388041) has the molecular formula C5H7N5O2 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
PubChem CID69388041
Molecular FormulaC5H7N5O2
Molecular Weight169.14 g/mol
Exact Mass169.06
IUPAC Name2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
SMILESCCN1N=CN([N+](=O)[O-])C1C#N
InChIInChI=1S/C5H7N5O2/c1-2-8-5(3-6)9(4-7-8)10(11)12/h4-5H,2H2,1H3
InChIKeyVBVRFBYZTRTBOC-UHFFFAOYSA-N
XLogP-0.39
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69382653
2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69383501
2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804786
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804644
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
acetonitrile;nickel(2+);dinitrate;hexahydrate
CID 175187557
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile (CID 69388041) is 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile is CCN1N=CN([N+](=O)[O-])C1C#N.
What is the InChIKey of 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is VBVRFBYZTRTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O2/c1-2-8-5(3-6)9(4-7-8)10(11)12/h4-5H,2H2,1H3.
What are the key properties of 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile?
2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 169.14 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69388041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).