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

C4H6N4O2 — CID 137231810

IUPAC3-ethyl-5-nitro-1H-1,2,4-triazole
SMILESCCc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H6N4O2/c1-2-3-5-4(7-6-3)8(9)10/h2H2,1H3,(H,5,6,7)
InChIKeySQGBWSACLXLKBQ-UHFFFAOYSA-N
MW142.12 g/mol
LogP0.28
Rot. Bonds2

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

3-ethyl-5-nitro-1H-1,2,4-triazole (PubChem CID 137231810) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is 3-ethyl-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-nitro-1H-1,2,4-triazole
PubChem CID137231810
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Name3-ethyl-5-nitro-1H-1,2,4-triazole
SMILESCCc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H6N4O2/c1-2-3-5-4(7-6-3)8(9)10/h2H2,1H3,(H,5,6,7)
InChIKeySQGBWSACLXLKBQ-UHFFFAOYSA-N
XLogP0.28
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(n-Butyl)nitro-1,2,4-triazole
CID 152593104
5-Methyl-N-nitro-1H-1,2,4-triazol-3-amine
CID 135400506
4,5-Diamino-3-methyl-4h-1,2,4-triazol-1-ium nitrate
CID 146681445
(t-Butyl)nitro-1,2,4-triazole
CID 154926088
5-Nitro-3-trinitromethyl-1h-methyl-1,2,4-triazole
CID 156630841
1,2-bis(3-nitro-1H-1,2,4-triazol-5-yl)ethane
CID 135470609
5-ethyl-1H-1,2,4-triazol-3-amine nitrate
CID 51051891
5-methyl-3-nitroso-1H-1,2,4-triazole
CID 89233076
Agn-PC-0nbpj6
CID 135412912
3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole
CID 137128077
3-(1-azidopropyl)-5-nitro-1H-1,2,4-triazole
CID 137128078
N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide
CID 154118241

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-nitro-1H-1,2,4-triazole (CID 137231810) is 3-ethyl-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-nitro-1H-1,2,4-triazole is CCc1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 3-ethyl-5-nitro-1H-1,2,4-triazole?
The InChIKey is SQGBWSACLXLKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c1-2-3-5-4(7-6-3)8(9)10/h2H2,1H3,(H,5,6,7).
What are the key properties of 3-ethyl-5-nitro-1H-1,2,4-triazole?
3-ethyl-5-nitro-1H-1,2,4-triazole has a molecular weight of 142.12 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 137231810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).