(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate

C3H7N5O3 — CID 139094408

IUPAC(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate
SMILESCc1n[nH]c([N-][N+](=O)[O-])[nH+]1.O
InChIInChI=1S/C3H4N5O2.H2O/c1-2-4-3(6-5-2)7-8(9)10;/h1H3,(H-,4,5,6,7);1H2/q-1;/p+1
InChIKeyZBVIHAWMFAQSMT-UHFFFAOYSA-O
MW161.12 g/mol
LogP-1.10
Rot. Bonds2

About (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate

(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate (PubChem CID 139094408) has the molecular formula C3H7N5O3 and a molecular weight of 161.12 g/mol. Its IUPAC name is (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate.

Molecular Properties

Compound Name(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate
PubChem CID139094408
Molecular FormulaC3H7N5O3
Molecular Weight161.12 g/mol
Exact Mass161.05
IUPAC Name(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate
SMILESCc1n[nH]c([N-][N+](=O)[O-])[nH+]1.O
InChIInChI=1S/C3H4N5O2.H2O/c1-2-4-3(6-5-2)7-8(9)10;/h1H3,(H-,4,5,6,7);1H2/q-1;/p+1
InChIKeyZBVIHAWMFAQSMT-UHFFFAOYSA-O
XLogP-1.10
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate?
The IUPAC name of (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate (CID 139094408) is (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate.
What is the SMILES notation for (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate?
The canonical SMILES for (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate is Cc1n[nH]c([N-][N+](=O)[O-])[nH+]1.O.
What is the InChIKey of (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate?
The InChIKey is ZBVIHAWMFAQSMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N5O2.H2O/c1-2-4-3(6-5-2)7-8(9)10;/h1H3,(H-,4,5,6,7);1H2/q-1;/p+1.
What are the key properties of (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate?
(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate has a molecular weight of 161.12 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1H-1,2,4-triazol-4-ium-5-yl)-nitroazanide;hydrate is sourced from PubChem (CID 139094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).