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

C9H15N5O6 — CID 14051967

IUPACN-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCOCC(O)Cn1nc([N+](=O)[O-])nc1C(=O)NCCO
InChIInChI=1S/C9H15N5O6/c1-20-5-6(16)4-13-7(8(17)10-2-3-15)11-9(12-13)14(18)19/h6,15-16H,2-5H2,1H3,(H,10,17)
InChIKeyBVARWYJNKQHHKU-UHFFFAOYSA-N
MW289.25 g/mol
LogP-2.08
Rot. Bonds8

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

N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051967) has the molecular formula C9H15N5O6 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051967
Molecular FormulaC9H15N5O6
Molecular Weight289.25 g/mol
Exact Mass289.10
IUPAC NameN-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCOCC(O)Cn1nc([N+](=O)[O-])nc1C(=O)NCCO
InChIInChI=1S/C9H15N5O6/c1-20-5-6(16)4-13-7(8(17)10-2-3-15)11-9(12-13)14(18)19/h6,15-16H,2-5H2,1H3,(H,10,17)
InChIKeyBVARWYJNKQHHKU-UHFFFAOYSA-N
XLogP-2.08
TPSA152.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051967) is N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide is COCC(O)Cn1nc([N+](=O)[O-])nc1C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is BVARWYJNKQHHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O6/c1-20-5-6(16)4-13-7(8(17)10-2-3-15)11-9(12-13)14(18)19/h6,15-16H,2-5H2,1H3,(H,10,17).
What are the key properties of N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide?
N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 289.25 g/mol, XLogP of -2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).