2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide

C6H8Cl3N5O — CID 3330529

IUPAC2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide
SMILESCCCn1nnc(NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H8Cl3N5O/c1-2-3-14-12-5(11-13-14)10-4(15)6(7,8)9/h2-3H2,1H3,(H,10,12,15)
InChIKeyLANWKJGJUVNIRU-UHFFFAOYSA-N
MW272.52 g/mol
LogP1.39
Rot. Bonds3

About 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide

2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide (PubChem CID 3330529) has the molecular formula C6H8Cl3N5O and a molecular weight of 272.52 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide
PubChem CID3330529
Molecular FormulaC6H8Cl3N5O
Molecular Weight272.52 g/mol
Exact Mass270.98
IUPAC Name2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide
SMILESCCCn1nnc(NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H8Cl3N5O/c1-2-3-14-12-5(11-13-14)10-4(15)6(7,8)9/h2-3H2,1H3,(H,10,12,15)
InChIKeyLANWKJGJUVNIRU-UHFFFAOYSA-N
XLogP1.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.52
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide (CID 3330529) is 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide is CCCn1nnc(NC(=O)C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide?
The InChIKey is LANWKJGJUVNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3N5O/c1-2-3-14-12-5(11-13-14)10-4(15)6(7,8)9/h2-3H2,1H3,(H,10,12,15).
What are the key properties of 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide?
2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide has a molecular weight of 272.52 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(2-propyltetrazol-5-yl)acetamide is sourced from PubChem (CID 3330529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).