3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

C15H13Cl2N3OS2 — CID 1482503

IUPAC3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C15H13Cl2N3OS2/c1-20-14(18-19-15(20)22-2)13-12(5-6-23-13)21-8-9-3-4-10(16)7-11(9)17/h3-7H,8H2,1-2H3
InChIKeyFWYLPZHZJQXRCC-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.15
Rot. Bonds5

About 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 1482503) has the molecular formula C15H13Cl2N3OS2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID1482503
Molecular FormulaC15H13Cl2N3OS2
Molecular Weight386.33 g/mol
Exact Mass384.99
IUPAC Name3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C15H13Cl2N3OS2/c1-20-14(18-19-15(20)22-2)13-12(5-6-23-13)21-8-9-3-4-10(16)7-11(9)17/h3-7H,8H2,1-2H3
InChIKeyFWYLPZHZJQXRCC-UHFFFAOYSA-N
XLogP5.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 1482503) is 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2sccc2OCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is FWYLPZHZJQXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS2/c1-20-14(18-19-15(20)22-2)13-12(5-6-23-13)21-8-9-3-4-10(16)7-11(9)17/h3-7H,8H2,1-2H3.
What are the key properties of 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 386.33 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1482503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).