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

C12H20N6O7 — CID 14051962

IUPAC2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO
InChIInChI=1S/C12H20N6O7/c1-25-7-2-13-11(22)10-14-12(18(23)24)15-17(10)8-9(21)16(3-5-19)4-6-20/h19-20H,2-8H2,1H3,(H,13,22)
InChIKeyJIOAOIRYDRODKL-UHFFFAOYSA-N
MW360.33 g/mol
LogP-2.62
Rot. Bonds11

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

2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051962) has the molecular formula C12H20N6O7 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051962
Molecular FormulaC12H20N6O7
Molecular Weight360.33 g/mol
Exact Mass360.14
IUPAC Name2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCOCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO
InChIInChI=1S/C12H20N6O7/c1-25-7-2-13-11(22)10-14-12(18(23)24)15-17(10)8-9(21)16(3-5-19)4-6-20/h19-20H,2-8H2,1H3,(H,13,22)
InChIKeyJIOAOIRYDRODKL-UHFFFAOYSA-N
XLogP-2.62
TPSA172.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 5-2.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051962) is 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide is COCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO.
What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is JIOAOIRYDRODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O7/c1-25-7-2-13-11(22)10-14-12(18(23)24)15-17(10)8-9(21)16(3-5-19)4-6-20/h19-20H,2-8H2,1H3,(H,13,22).
What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 360.33 g/mol, XLogP of -2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).