N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide

C9H14N6O6 — CID 14051960

IUPACN-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)NCCO)NCCO
InChIInChI=1S/C9H14N6O6/c16-3-1-10-6(18)5-14-7(8(19)11-2-4-17)12-9(13-14)15(20)21/h16-17H,1-5H2,(H,10,18)(H,11,19)
InChIKeyUHTRTDDUESIMND-UHFFFAOYSA-N
MW302.25 g/mol
LogP-2.98
Rot. Bonds8

About N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide

N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051960) has the molecular formula C9H14N6O6 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051960
Molecular FormulaC9H14N6O6
Molecular Weight302.25 g/mol
Exact Mass302.10
IUPAC NameN-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1C(=O)NCCO)NCCO
InChIInChI=1S/C9H14N6O6/c16-3-1-10-6(18)5-14-7(8(19)11-2-4-17)12-9(13-14)15(20)21/h16-17H,1-5H2,(H,10,18)(H,11,19)
InChIKeyUHTRTDDUESIMND-UHFFFAOYSA-N
XLogP-2.98
TPSA172.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 5-2.98
H-Bond Donors ≤ 54
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-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051960) is N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide is O=C(Cn1nc([N+](=O)[O-])nc1C(=O)NCCO)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is UHTRTDDUESIMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O6/c16-3-1-10-6(18)5-14-7(8(19)11-2-4-17)12-9(13-14)15(20)21/h16-17H,1-5H2,(H,10,18)(H,11,19).
What are the key properties of N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide?
N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 302.25 g/mol, XLogP of -2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).