4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole

C12H9Cl3N6 — CID 134113829

IUPAC4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole
SMILESCc1nn(-c2ccccc2)nc1-c1n[nH]c(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H9Cl3N6/c1-7-9(10-16-11(18-17-10)12(13,14)15)20-21(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17,18)
InChIKeyBKOFBKDFVSDVHS-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.19
Rot. Bonds2

About 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole

4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole (PubChem CID 134113829) has the molecular formula C12H9Cl3N6 and a molecular weight of 343.61 g/mol. Its IUPAC name is 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole.

Molecular Properties

Compound Name4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole
PubChem CID134113829
Molecular FormulaC12H9Cl3N6
Molecular Weight343.61 g/mol
Exact Mass342.00
IUPAC Name4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole
SMILESCc1nn(-c2ccccc2)nc1-c1n[nH]c(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H9Cl3N6/c1-7-9(10-16-11(18-17-10)12(13,14)15)20-21(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17,18)
InChIKeyBKOFBKDFVSDVHS-UHFFFAOYSA-N
XLogP3.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.19
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 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole?
The IUPAC name of 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole (CID 134113829) is 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole.
What is the SMILES notation for 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole?
The canonical SMILES for 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole is Cc1nn(-c2ccccc2)nc1-c1n[nH]c(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole?
The InChIKey is BKOFBKDFVSDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N6/c1-7-9(10-16-11(18-17-10)12(13,14)15)20-21(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole?
4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole has a molecular weight of 343.61 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-5-[5-(trichloromethyl)-1H-1,2,4-triazol-3-yl]triazole is sourced from PubChem (CID 134113829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).