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

C13H22N6O4 — CID 54264889

IUPAC2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)C(=O)Cn1nc([N+](=O)[O-])nc1C(=O)N(CC)CC
InChIInChI=1S/C13H22N6O4/c1-5-16(6-2)10(20)9-18-11(12(21)17(7-3)8-4)14-13(15-18)19(22)23/h5-9H2,1-4H3
InChIKeyRGBKYKBKVLUMJW-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.54
Rot. Bonds8

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

2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide (PubChem CID 54264889) has the molecular formula C13H22N6O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide
PubChem CID54264889
Molecular FormulaC13H22N6O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)C(=O)Cn1nc([N+](=O)[O-])nc1C(=O)N(CC)CC
InChIInChI=1S/C13H22N6O4/c1-5-16(6-2)10(20)9-18-11(12(21)17(7-3)8-4)14-13(15-18)19(22)23/h5-9H2,1-4H3
InChIKeyRGBKYKBKVLUMJW-UHFFFAOYSA-N
XLogP0.54
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide (CID 54264889) is 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide is CCN(CC)C(=O)Cn1nc([N+](=O)[O-])nc1C(=O)N(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide?
The InChIKey is RGBKYKBKVLUMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O4/c1-5-16(6-2)10(20)9-18-11(12(21)17(7-3)8-4)14-13(15-18)19(22)23/h5-9H2,1-4H3.
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide?
2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]-N,N-diethyl-5-nitro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 54264889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).