2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride

C11H8ClF3N4OS — CID 23502553

IUPAC2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)Cl
InChIInChI=1S/C11H8ClF3N4OS/c1-19-10(16-17-18-19)21-5-6-4-7(11(13,14)15)2-3-8(6)9(12)20/h2-4H,5H2,1H3
InChIKeyDWUOJOVRMMKIOU-UHFFFAOYSA-N
MW336.73 g/mol
LogP2.90
Rot. Bonds4

About 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride

2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride (PubChem CID 23502553) has the molecular formula C11H8ClF3N4OS and a molecular weight of 336.73 g/mol. Its IUPAC name is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride
PubChem CID23502553
Molecular FormulaC11H8ClF3N4OS
Molecular Weight336.73 g/mol
Exact Mass336.01
IUPAC Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)Cl
InChIInChI=1S/C11H8ClF3N4OS/c1-19-10(16-17-18-19)21-5-6-4-7(11(13,14)15)2-3-8(6)9(12)20/h2-4H,5H2,1H3
InChIKeyDWUOJOVRMMKIOU-UHFFFAOYSA-N
XLogP2.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride 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-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride (CID 23502553) is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride is Cn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)Cl.
What is the InChIKey of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is DWUOJOVRMMKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4OS/c1-19-10(16-17-18-19)21-5-6-4-7(11(13,14)15)2-3-8(6)9(12)20/h2-4H,5H2,1H3.
What are the key properties of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride?
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 336.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 23502553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).