3-ethyl-5-nitrotriazole-4-carbonitrile

C5H5N5O2 — CID 69383086

IUPAC3-ethyl-5-nitrotriazole-4-carbonitrile
SMILESCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C5H5N5O2/c1-2-9-4(3-6)5(7-8-9)10(11)12/h2H2,1H3
InChIKeyRZKPPBGXBPPFKC-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.08
Rot. Bonds2

About 3-ethyl-5-nitrotriazole-4-carbonitrile

3-ethyl-5-nitrotriazole-4-carbonitrile (PubChem CID 69383086) has the molecular formula C5H5N5O2 and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-ethyl-5-nitrotriazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-nitrotriazole-4-carbonitrile
PubChem CID69383086
Molecular FormulaC5H5N5O2
Molecular Weight167.13 g/mol
Exact Mass167.04
IUPAC Name3-ethyl-5-nitrotriazole-4-carbonitrile
SMILESCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C5H5N5O2/c1-2-9-4(3-6)5(7-8-9)10(11)12/h2H2,1H3
InChIKeyRZKPPBGXBPPFKC-UHFFFAOYSA-N
XLogP0.08
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-nitrotriazole-4-carbonitrile?
The IUPAC name of 3-ethyl-5-nitrotriazole-4-carbonitrile (CID 69383086) is 3-ethyl-5-nitrotriazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-5-nitrotriazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-5-nitrotriazole-4-carbonitrile is CCn1nnc([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-ethyl-5-nitrotriazole-4-carbonitrile?
The InChIKey is RZKPPBGXBPPFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2/c1-2-9-4(3-6)5(7-8-9)10(11)12/h2H2,1H3.
What are the key properties of 3-ethyl-5-nitrotriazole-4-carbonitrile?
3-ethyl-5-nitrotriazole-4-carbonitrile has a molecular weight of 167.13 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-nitrotriazole-4-carbonitrile is sourced from PubChem (CID 69383086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).