3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C16H12Cl2F3N3OS — CID 58244098

IUPAC3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cc(Cl)sc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H12Cl2F3N3OS/c1-16(2,25-12-9(20)4-7(19)5-10(12)21)15-23-22-14(24(15)3)8-6-11(17)26-13(8)18/h4-6H,1-3H3
InChIKeyYPYGMJDGYRDZQM-UHFFFAOYSA-N
MW422.26 g/mol
LogP5.58
Rot. Bonds4

About 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58244098) has the molecular formula C16H12Cl2F3N3OS and a molecular weight of 422.26 g/mol. Its IUPAC name is 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58244098
Molecular FormulaC16H12Cl2F3N3OS
Molecular Weight422.26 g/mol
Exact Mass421.00
IUPAC Name3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cc(Cl)sc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H12Cl2F3N3OS/c1-16(2,25-12-9(20)4-7(19)5-10(12)21)15-23-22-14(24(15)3)8-6-11(17)26-13(8)18/h4-6H,1-3H3
InChIKeyYPYGMJDGYRDZQM-UHFFFAOYSA-N
XLogP5.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole 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 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58244098) is 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2cc(Cl)sc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is YPYGMJDGYRDZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3OS/c1-16(2,25-12-9(20)4-7(19)5-10(12)21)15-23-22-14(24(15)3)8-6-11(17)26-13(8)18/h4-6H,1-3H3.
What are the key properties of 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 422.26 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorothiophen-3-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58244098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).