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

C9H15N5O3 — CID 47051735

IUPACN-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(C)C(C)NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H15N5O3/c1-6(2)7(3)11-8(15)4-13-5-10-9(12-13)14(16)17/h5-7H,4H2,1-3H3,(H,11,15)
InChIKeyDNSMOWKUWPPDIP-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.35
Rot. Bonds5

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

N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47051735) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47051735
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC NameN-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(C)C(C)NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H15N5O3/c1-6(2)7(3)11-8(15)4-13-5-10-9(12-13)14(16)17/h5-7H,4H2,1-3H3,(H,11,15)
InChIKeyDNSMOWKUWPPDIP-UHFFFAOYSA-N
XLogP0.35
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.35
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-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47051735) is N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CC(C)C(C)NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DNSMOWKUWPPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(2)7(3)11-8(15)4-13-5-10-9(12-13)14(16)17/h5-7H,4H2,1-3H3,(H,11,15).
What are the key properties of N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 241.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47051735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).