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

C8H13N5O5 — CID 14051963

IUPACN,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)N(CCO)CCO
InChIInChI=1S/C8H13N5O5/c1-11-6(9-8(10-11)13(17)18)7(16)12(2-4-14)3-5-15/h14-15H,2-5H2,1H3
InChIKeyBPIRRUGXMGBHCR-UHFFFAOYSA-N
MW259.22 g/mol
LogP-1.85
Rot. Bonds6

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

N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 14051963) has the molecular formula C8H13N5O5 and a molecular weight of 259.22 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID14051963
Molecular FormulaC8H13N5O5
Molecular Weight259.22 g/mol
Exact Mass259.09
IUPAC NameN,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCn1nc([N+](=O)[O-])nc1C(=O)N(CCO)CCO
InChIInChI=1S/C8H13N5O5/c1-11-6(9-8(10-11)13(17)18)7(16)12(2-4-14)3-5-15/h14-15H,2-5H2,1H3
InChIKeyBPIRRUGXMGBHCR-UHFFFAOYSA-N
XLogP-1.85
TPSA134.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide (CID 14051963) is N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is Cn1nc([N+](=O)[O-])nc1C(=O)N(CCO)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is BPIRRUGXMGBHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O5/c1-11-6(9-8(10-11)13(17)18)7(16)12(2-4-14)3-5-15/h14-15H,2-5H2,1H3.
What are the key properties of N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide?
N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 259.22 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 14051963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).