3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole

C4H5Cl4N3 — CID 69387324

IUPAC3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C4H5Cl4N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3
InChIKeyFJKUFISRCRFGER-UHFFFAOYSA-N
MW236.92 g/mol
LogP2.03
Rot. Bonds

About 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole

3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69387324) has the molecular formula C4H5Cl4N3 and a molecular weight of 236.92 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69387324
Molecular FormulaC4H5Cl4N3
Molecular Weight236.92 g/mol
Exact Mass234.92
IUPAC Name3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C4H5Cl4N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3
InChIKeyFJKUFISRCRFGER-UHFFFAOYSA-N
XLogP2.03
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.92
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69387324) is 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole is CN1N=CN(C(Cl)(Cl)Cl)C1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is FJKUFISRCRFGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl4N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3.
What are the key properties of 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 236.92 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69387324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).