3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole

C18H18ClN3OS — CID 16541076

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCCOc3cccc(Cl)c3)n2C)c1
InChIInChI=1S/C18H18ClN3OS/c1-13-5-3-6-14(11-13)17-20-21-18(22(17)2)24-10-9-23-16-8-4-7-15(19)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyIIZPHXYCTLOQKT-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.62
Rot. Bonds6

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 16541076) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID16541076
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCCOc3cccc(Cl)c3)n2C)c1
InChIInChI=1S/C18H18ClN3OS/c1-13-5-3-6-14(11-13)17-20-21-18(22(17)2)24-10-9-23-16-8-4-7-15(19)12-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyIIZPHXYCTLOQKT-UHFFFAOYSA-N
XLogP4.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 134065498
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (CID 16541076) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCCOc3cccc(Cl)c3)n2C)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is IIZPHXYCTLOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-13-5-3-6-14(11-13)17-20-21-18(22(17)2)24-10-9-23-16-8-4-7-15(19)12-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 359.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 16541076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).