N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide

C6H9N5O4 — CID 14051964

IUPACN-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)NCCO
InChIInChI=1S/C6H9N5O4/c1-10-4(5(13)7-2-3-12)8-6(9-10)11(14)15/h12H,2-3H2,1H3,(H,7,13)
InChIKeyTXLCDGSJZRMAJK-UHFFFAOYSA-N
MW215.17 g/mol
LogP-1.55
Rot. Bonds4

About N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide

N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051964) has the molecular formula C6H9N5O4 and a molecular weight of 215.17 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051964
Molecular FormulaC6H9N5O4
Molecular Weight215.17 g/mol
Exact Mass215.07
IUPAC NameN-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)NCCO
InChIInChI=1S/C6H9N5O4/c1-10-4(5(13)7-2-3-12)8-6(9-10)11(14)15/h12H,2-3H2,1H3,(H,7,13)
InChIKeyTXLCDGSJZRMAJK-UHFFFAOYSA-N
XLogP-1.55
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051964) is N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is Cn1nc([N+](=O)[O-])nc1C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is TXLCDGSJZRMAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O4/c1-10-4(5(13)7-2-3-12)8-6(9-10)11(14)15/h12H,2-3H2,1H3,(H,7,13).
What are the key properties of N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 215.17 g/mol, XLogP of -1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).