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

C4H4Cl3N5O — CID 3718328

IUPAC2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide
SMILESCn1nnc(NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H4Cl3N5O/c1-12-10-3(9-11-12)8-2(13)4(5,6)7/h1H3,(H,8,10,13)
InChIKeyPQACRNRUUIANJB-UHFFFAOYSA-N
MW244.47 g/mol
LogP0.52
Rot. Bonds1

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

2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide (PubChem CID 3718328) has the molecular formula C4H4Cl3N5O and a molecular weight of 244.47 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide
PubChem CID3718328
Molecular FormulaC4H4Cl3N5O
Molecular Weight244.47 g/mol
Exact Mass242.95
IUPAC Name2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide
SMILESCn1nnc(NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H4Cl3N5O/c1-12-10-3(9-11-12)8-2(13)4(5,6)7/h1H3,(H,8,10,13)
InChIKeyPQACRNRUUIANJB-UHFFFAOYSA-N
XLogP0.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.47
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide (CID 3718328) is 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide is Cn1nnc(NC(=O)C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide?
The InChIKey is PQACRNRUUIANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3N5O/c1-12-10-3(9-11-12)8-2(13)4(5,6)7/h1H3,(H,8,10,13).
What are the key properties of 2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide?
2,2,2-trichloro-N-(2-methyltetrazol-5-yl)acetamide has a molecular weight of 244.47 g/mol, XLogP of 0.52, 1 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-methyltetrazol-5-yl)acetamide is sourced from PubChem (CID 3718328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).