2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

C9H13N5O4 — CID 2859821

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCCO1
InChIInChI=1S/C9H13N5O4/c15-8(10-4-7-2-1-3-18-7)5-13-6-11-9(12-13)14(16)17/h6-7H,1-5H2,(H,10,15)
InChIKeyLDTGMVGOKBJMIK-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.52
Rot. Bonds5

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2859821) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2859821
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCCO1
InChIInChI=1S/C9H13N5O4/c15-8(10-4-7-2-1-3-18-7)5-13-6-11-9(12-13)14(16)17/h6-7H,1-5H2,(H,10,15)
InChIKeyLDTGMVGOKBJMIK-UHFFFAOYSA-N
XLogP-0.52
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
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-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 2859821) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCC1CCCO1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LDTGMVGOKBJMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-8(10-4-7-2-1-3-18-7)5-13-6-11-9(12-13)14(16)17/h6-7H,1-5H2,(H,10,15).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 255.23 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2859821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).