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

C8H13N5O3 — CID 3104818

IUPACN-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3/c1-2-3-4-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyWUBNTGPRUNECAV-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.10
Rot. Bonds6

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

N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 3104818) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID3104818
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC NameN-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3/c1-2-3-4-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14)
InChIKeyWUBNTGPRUNECAV-UHFFFAOYSA-N
XLogP0.10
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.10
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 N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 3104818) is N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WUBNTGPRUNECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-2-3-4-9-7(14)5-12-6-10-8(11-12)13(15)16/h6H,2-5H2,1H3,(H,9,14).
What are the key properties of N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 227.22 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3104818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).