2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide

C9H15N5O3 — CID 47266462

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H15N5O3/c1-2-3-4-5-10-8(15)6-13-7-11-9(12-13)14(16)17/h7H,2-6H2,1H3,(H,10,15)
InChIKeyMCBNMVBXBQHPLB-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.49
Rot. Bonds7

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide (PubChem CID 47266462) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide
PubChem CID47266462
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide
SMILESCCCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H15N5O3/c1-2-3-4-5-10-8(15)6-13-7-11-9(12-13)14(16)17/h7H,2-6H2,1H3,(H,10,15)
InChIKeyMCBNMVBXBQHPLB-UHFFFAOYSA-N
XLogP0.49
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylacetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide (CID 47266462) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide is CCCCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide?
The InChIKey is MCBNMVBXBQHPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-2-3-4-5-10-8(15)6-13-7-11-9(12-13)14(16)17/h7H,2-6H2,1H3,(H,10,15).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide has a molecular weight of 241.25 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-pentylacetamide is sourced from PubChem (CID 47266462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).