5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

C14H10BrClFN3S — CID 11749519

IUPAC5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCc1c(Br)csc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C14H10BrClFN3S/c1-7-8(15)6-21-12(7)14-18-13(19-20(14)2)11-9(16)4-3-5-10(11)17/h3-6H,1-2H3
InChIKeyMGJTZTLZUQHCDX-UHFFFAOYSA-N
MW386.68 g/mol
LogP5.07
Rot. Bonds2

About 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole

5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 11749519) has the molecular formula C14H10BrClFN3S and a molecular weight of 386.68 g/mol. Its IUPAC name is 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID11749519
Molecular FormulaC14H10BrClFN3S
Molecular Weight386.68 g/mol
Exact Mass384.95
IUPAC Name5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCc1c(Br)csc1-c1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C14H10BrClFN3S/c1-7-8(15)6-21-12(7)14-18-13(19-20(14)2)11-9(16)4-3-5-10(11)17/h3-6H,1-2H3
InChIKeyMGJTZTLZUQHCDX-UHFFFAOYSA-N
XLogP5.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole (CID 11749519) is 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is Cc1c(Br)csc1-c1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is MGJTZTLZUQHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3S/c1-7-8(15)6-21-12(7)14-18-13(19-20(14)2)11-9(16)4-3-5-10(11)17/h3-6H,1-2H3.
What are the key properties of 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole?
5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 386.68 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylthiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 11749519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).