N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride

C4H8ClN5O2 — CID 174831967

IUPACN-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride
SMILESCCc1n[nH]c(N[N+](=O)[O-])n1.Cl
InChIInChI=1S/C4H7N5O2.ClH/c1-2-3-5-4(7-6-3)8-9(10)11;/h2H2,1H3,(H2,5,6,7,8);1H
InChIKeyZQWMFCHGQPCCAQ-UHFFFAOYSA-N
MW193.59 g/mol
LogP0.39
Rot. Bonds3

About N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride

N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride (PubChem CID 174831967) has the molecular formula C4H8ClN5O2 and a molecular weight of 193.59 g/mol. Its IUPAC name is N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride.

Molecular Properties

Compound NameN-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride
PubChem CID174831967
Molecular FormulaC4H8ClN5O2
Molecular Weight193.59 g/mol
Exact Mass193.04
IUPAC NameN-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride
SMILESCCc1n[nH]c(N[N+](=O)[O-])n1.Cl
InChIInChI=1S/C4H7N5O2.ClH/c1-2-3-5-4(7-6-3)8-9(10)11;/h2H2,1H3,(H2,5,6,7,8);1H
InChIKeyZQWMFCHGQPCCAQ-UHFFFAOYSA-N
XLogP0.39
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.59
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride?
The IUPAC name of N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride (CID 174831967) is N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride.
What is the SMILES notation for N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride?
The canonical SMILES for N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride is CCc1n[nH]c(N[N+](=O)[O-])n1.Cl.
What is the InChIKey of N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride?
The InChIKey is ZQWMFCHGQPCCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5O2.ClH/c1-2-3-5-4(7-6-3)8-9(10)11;/h2H2,1H3,(H2,5,6,7,8);1H.
What are the key properties of N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride?
N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride has a molecular weight of 193.59 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide;hydrochloride is sourced from PubChem (CID 174831967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).