5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate

C3H8N6O3 — CID 146681445

IUPAC5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate
SMILESCc1[nH]nc(N)[n+]1N.O=[N+]([O-])[O-]
InChIInChI=1S/C3H7N5.NO3/c1-2-6-7-3(4)8(2)5;2-1(3)4/h5H2,1H3,(H2,4,7);/q;-1/p+1
InChIKeyFUGYENZEKYQJFD-UHFFFAOYSA-O
MW176.14 g/mol
LogP-1.94
Rot. Bonds

About 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate

5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate (PubChem CID 146681445) has the molecular formula C3H8N6O3 and a molecular weight of 176.14 g/mol. Its IUPAC name is 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate.

Molecular Properties

Compound Name5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate
PubChem CID146681445
Molecular FormulaC3H8N6O3
Molecular Weight176.14 g/mol
Exact Mass176.07
IUPAC Name5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate
SMILESCc1[nH]nc(N)[n+]1N.O=[N+]([O-])[O-]
InChIInChI=1S/C3H7N5.NO3/c1-2-6-7-3(4)8(2)5;2-1(3)4/h5H2,1H3,(H2,4,7);/q;-1/p+1
InChIKeyFUGYENZEKYQJFD-UHFFFAOYSA-O
XLogP-1.94
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-5-methyl-4H-1,2,4-triazole
CID 234610
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
1H-1,2,4-Triazole, 3-azido-5-methyl-
CID 135470574
5-Methyl-4H-1,2,4-triazol-3-amine hydrochloride
CID 75464794
5-Methyl-1,2,4-triazole-3,4-diamine, chloride
CID 135939245
5-Methyl-N-nitro-1H-1,2,4-triazol-3-amine
CID 135400506
(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate
CID 139094408
5-Methyl-1-nitro-1,2,4-triazol-3-amine
CID 142588
(5-methyl-1H-1,2,4-triazol-3-yl)hydrazine
CID 4319388
5-ethyl-1H-1,2,4-triazol-3-amine nitrate
CID 51051891
5-methyl-3-nitroso-1H-1,2,4-triazole
CID 89233076
5-methyl-3-(sulfinatoamino)-1H-1,2,4-triazole
CID 89349039

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate?
The IUPAC name of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate (CID 146681445) is 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate.
What is the SMILES notation for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate?
The canonical SMILES for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate is Cc1[nH]nc(N)[n+]1N.O=[N+]([O-])[O-].
What is the InChIKey of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate?
The InChIKey is FUGYENZEKYQJFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H7N5.NO3/c1-2-6-7-3(4)8(2)5;2-1(3)4/h5H2,1H3,(H2,4,7);/q;-1/p+1.
What are the key properties of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate?
5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate has a molecular weight of 176.14 g/mol, XLogP of -1.94, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine nitrate is sourced from PubChem (CID 146681445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).