N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide

C8H13N5O2 — CID 108526088

IUPACN',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide
SMILESCCN(CC)C(=O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H13N5O2/c1-3-13(4-2)7(15)6(14)11-8-9-5-10-12-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12,14)
InChIKeyXCQWRDIWXHGVQF-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.39
Rot. Bonds3

About N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide

N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide (PubChem CID 108526088) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide.

Molecular Properties

Compound NameN',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide
PubChem CID108526088
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC NameN',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide
SMILESCCN(CC)C(=O)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H13N5O2/c1-3-13(4-2)7(15)6(14)11-8-9-5-10-12-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12,14)
InChIKeyXCQWRDIWXHGVQF-UHFFFAOYSA-N
XLogP-0.39
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The IUPAC name of N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide (CID 108526088) is N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide.
What is the SMILES notation for N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The canonical SMILES for N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide is CCN(CC)C(=O)C(=O)Nc1ncn[nH]1.
What is the InChIKey of N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The InChIKey is XCQWRDIWXHGVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-3-13(4-2)7(15)6(14)11-8-9-5-10-12-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12,14).
What are the key properties of N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide has a molecular weight of 211.22 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(1H-1,2,4-triazol-5-yl)oxamide is sourced from PubChem (CID 108526088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).