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

C9H13N5O3 — CID 686144

IUPACN-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NC1CCCC1
InChIInChI=1S/C9H13N5O3/c15-8(11-7-3-1-2-4-7)5-13-6-10-9(12-13)14(16)17/h6-7H,1-5H2,(H,11,15)
InChIKeyFYURTHVEGXRKAG-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.25
Rot. Bonds4

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

N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 686144) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID686144
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC NameN-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NC1CCCC1
InChIInChI=1S/C9H13N5O3/c15-8(11-7-3-1-2-4-7)5-13-6-10-9(12-13)14(16)17/h6-7H,1-5H2,(H,11,15)
InChIKeyFYURTHVEGXRKAG-UHFFFAOYSA-N
XLogP0.25
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 686144) is N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is FYURTHVEGXRKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c15-8(11-7-3-1-2-4-7)5-13-6-10-9(12-13)14(16)17/h6-7H,1-5H2,(H,11,15).
What are the key properties of N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 239.23 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 686144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).