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

C7H11N5O5 — CID 14051969

IUPACN,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCO)c1nc([N+](=O)[O-])nn1CCO
InChIInChI=1S/C7H11N5O5/c13-3-1-8-6(15)5-9-7(12(16)17)10-11(5)2-4-14/h13-14H,1-4H2,(H,8,15)
InChIKeyXVAYIBDOIWECTC-UHFFFAOYSA-N
MW245.19 g/mol
LogP-2.10
Rot. Bonds6

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

N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051969) has the molecular formula C7H11N5O5 and a molecular weight of 245.19 g/mol. Its IUPAC name is N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051969
Molecular FormulaC7H11N5O5
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC NameN,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCO)c1nc([N+](=O)[O-])nn1CCO
InChIInChI=1S/C7H11N5O5/c13-3-1-8-6(15)5-9-7(12(16)17)10-11(5)2-4-14/h13-14H,1-4H2,(H,8,15)
InChIKeyXVAYIBDOIWECTC-UHFFFAOYSA-N
XLogP-2.10
TPSA143.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

RB 6110
CID 113639
N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051960
1-[N,N-bis(hydroxyethyl)carbamoylmethyl]-3-nitro-1,2,4-triazole-5-carboxylic acid methoxyethylamide
CID 14051962
N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051963
N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051964
N-(2,3-dihydroxypropyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051965
N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051967
Methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate
CID 14458232
2-[2-(2-Hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247229
2-[2-[Bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247235
2-[2-(1-Hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247255
2-[2-(2-hydroxyethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 53641666

Frequently Asked Questions

What is the IUPAC name of N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051969) is N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide is O=C(NCCO)c1nc([N+](=O)[O-])nn1CCO.
What is the InChIKey of N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is XVAYIBDOIWECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O5/c13-3-1-8-6(15)5-9-7(12(16)17)10-11(5)2-4-14/h13-14H,1-4H2,(H,8,15).
What are the key properties of N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide?
N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 245.19 g/mol, XLogP of -2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).