3-tert-butyl-5-nitro-1H-1,2,4-triazole

C6H10N4O2 — CID 154926088

IUPAC3-tert-butyl-5-nitro-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C6H10N4O2/c1-6(2,3)4-7-5(9-8-4)10(11)12/h1-3H3,(H,7,8,9)
InChIKeyJRJFJFZWYKQZRW-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.01
Rot. Bonds1

About 3-tert-butyl-5-nitro-1H-1,2,4-triazole

3-tert-butyl-5-nitro-1H-1,2,4-triazole (PubChem CID 154926088) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-tert-butyl-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-nitro-1H-1,2,4-triazole
PubChem CID154926088
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name3-tert-butyl-5-nitro-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C6H10N4O2/c1-6(2,3)4-7-5(9-8-4)10(11)12/h1-3H3,(H,7,8,9)
InChIKeyJRJFJFZWYKQZRW-UHFFFAOYSA-N
XLogP1.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.01
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

5-tert-butyl-4H-1,2,4-triazol-3-amine
CID 3816620
(n-Butyl)nitro-1,2,4-triazole
CID 152593104
5-Nitro-3-trinitromethyl-1h-methyl-1,2,4-triazole
CID 156630841
5-ethyl-1H-1,2,4-triazol-3-amine nitrate
CID 51051891
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
5-Ethyl-3-nitro-1,2,4-triazole
CID 137231810
N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide
CID 154118241
N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride
CID 174831967
5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid
CID 13234267
5-isopropyl-1H-1,2,4-triazol-3-amine nitrate
CID 45598586

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-nitro-1H-1,2,4-triazole (CID 154926088) is 3-tert-butyl-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-nitro-1H-1,2,4-triazole is CC(C)(C)c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 3-tert-butyl-5-nitro-1H-1,2,4-triazole?
The InChIKey is JRJFJFZWYKQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-6(2,3)4-7-5(9-8-4)10(11)12/h1-3H3,(H,7,8,9).
What are the key properties of 3-tert-butyl-5-nitro-1H-1,2,4-triazole?
3-tert-butyl-5-nitro-1H-1,2,4-triazole has a molecular weight of 170.17 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 154926088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).