2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid

C9H13N5O7 — CID 21247235

IUPAC2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO
InChIInChI=1S/C9H13N5O7/c15-3-1-12(2-4-16)6(17)5-13-7(8(18)19)10-9(11-13)14(20)21/h15-16H,1-5H2,(H,18,19)
InChIKeyJSJREJBYTFPJSC-UHFFFAOYSA-N
MW303.23 g/mol
LogP-2.30
Rot. Bonds8

About 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid

2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 21247235) has the molecular formula C9H13N5O7 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
PubChem CID21247235
Molecular FormulaC9H13N5O7
Molecular Weight303.23 g/mol
Exact Mass303.08
IUPAC Name2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO
InChIInChI=1S/C9H13N5O7/c15-3-1-12(2-4-16)6(17)5-13-7(8(18)19)10-9(11-13)14(20)21/h15-16H,1-5H2,(H,18,19)
InChIKeyJSJREJBYTFPJSC-UHFFFAOYSA-N
XLogP-2.30
TPSA171.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 5-2.30
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 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid (CID 21247235) is 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc([N+](=O)[O-])nn1CC(=O)N(CCO)CCO.
What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JSJREJBYTFPJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O7/c15-3-1-12(2-4-16)6(17)5-13-7(8(18)19)10-9(11-13)14(20)21/h15-16H,1-5H2,(H,18,19).
What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid?
2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 303.23 g/mol, XLogP of -2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 21247235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).