3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C16H16ClN3OS2 — CID 2201485

IUPAC3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl
InChIInChI=1S/C16H16ClN3OS2/c1-11-10-12(5-6-13(11)17)21-7-9-23-16-19-18-15(20(16)2)14-4-3-8-22-14/h3-6,8,10H,7,9H2,1-2H3
InChIKeySCLCPLGHCLQNKI-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.68
Rot. Bonds6

About 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2201485) has the molecular formula C16H16ClN3OS2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2201485
Molecular FormulaC16H16ClN3OS2
Molecular Weight365.91 g/mol
Exact Mass365.04
IUPAC Name3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl
InChIInChI=1S/C16H16ClN3OS2/c1-11-10-12(5-6-13(11)17)21-7-9-23-16-19-18-15(20(16)2)14-4-3-8-22-14/h3-6,8,10H,7,9H2,1-2H3
InChIKeySCLCPLGHCLQNKI-UHFFFAOYSA-N
XLogP4.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 2201485) is 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is SCLCPLGHCLQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS2/c1-11-10-12(5-6-13(11)17)21-7-9-23-16-19-18-15(20(16)2)14-4-3-8-22-14/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 365.91 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2201485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).