1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole

C9H6Cl3N3 — CID 163359460

IUPAC1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole
SMILESCn1cnc(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C9H6Cl3N3/c1-15-4-13-9(14-15)8-6(11)2-5(10)3-7(8)12/h2-4H,1H3
InChIKeyXQVKMFURPWIHIM-UHFFFAOYSA-N
MW262.53 g/mol
LogP3.44
Rot. Bonds1

About 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole

1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole (PubChem CID 163359460) has the molecular formula C9H6Cl3N3 and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole
PubChem CID163359460
Molecular FormulaC9H6Cl3N3
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole
SMILESCn1cnc(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C9H6Cl3N3/c1-15-4-13-9(14-15)8-6(11)2-5(10)3-7(8)12/h2-4H,1H3
InChIKeyXQVKMFURPWIHIM-UHFFFAOYSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole (CID 163359460) is 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole is Cn1cnc(-c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole?
The InChIKey is XQVKMFURPWIHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N3/c1-15-4-13-9(14-15)8-6(11)2-5(10)3-7(8)12/h2-4H,1H3.
What are the key properties of 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole?
1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole has a molecular weight of 262.53 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,4,6-trichlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 163359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).