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

C3HN5O2 — CID 136877101

IUPAC5-nitro-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C3HN5O2/c4-1-2-5-3(7-6-2)8(9)10/h(H,5,6,7)
InChIKeyDFMWFTKVMSSFLH-UHFFFAOYSA-N
MW139.07 g/mol
LogP-0.42
Rot. Bonds1

About 5-nitro-1H-1,2,4-triazole-3-carbonitrile

5-nitro-1H-1,2,4-triazole-3-carbonitrile (PubChem CID 136877101) has the molecular formula C3HN5O2 and a molecular weight of 139.07 g/mol. Its IUPAC name is 5-nitro-1H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-1H-1,2,4-triazole-3-carbonitrile
PubChem CID136877101
Molecular FormulaC3HN5O2
Molecular Weight139.07 g/mol
Exact Mass139.01
IUPAC Name5-nitro-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C3HN5O2/c4-1-2-5-3(7-6-2)8(9)10/h(H,5,6,7)
InChIKeyDFMWFTKVMSSFLH-UHFFFAOYSA-N
XLogP-0.42
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.07
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-nitro-1H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-nitro-1H-1,2,4-triazole-3-carbonitrile (CID 136877101) is 5-nitro-1H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-nitro-1H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-nitro-1H-1,2,4-triazole-3-carbonitrile is N#Cc1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 5-nitro-1H-1,2,4-triazole-3-carbonitrile?
The InChIKey is DFMWFTKVMSSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O2/c4-1-2-5-3(7-6-2)8(9)10/h(H,5,6,7).
What are the key properties of 5-nitro-1H-1,2,4-triazole-3-carbonitrile?
5-nitro-1H-1,2,4-triazole-3-carbonitrile has a molecular weight of 139.07 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 136877101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).