3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole

C16H15Cl2N3S2 — CID 57475369

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)s1
InChIInChI=1S/C16H15Cl2N3S2/c1-3-21-15(14-7-4-10(2)23-14)19-20-16(21)22-9-11-5-6-12(17)8-13(11)18/h4-8H,3,9H2,1-2H3
InChIKeyQERQFZYFMJSMCA-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.93
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole (PubChem CID 57475369) has the molecular formula C16H15Cl2N3S2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
PubChem CID57475369
Molecular FormulaC16H15Cl2N3S2
Molecular Weight384.36 g/mol
Exact Mass383.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)s1
InChIInChI=1S/C16H15Cl2N3S2/c1-3-21-15(14-7-4-10(2)23-14)19-20-16(21)22-9-11-5-6-12(17)8-13(11)18/h4-8H,3,9H2,1-2H3
InChIKeyQERQFZYFMJSMCA-UHFFFAOYSA-N
XLogP5.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 7651809
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475370
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19723414
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole (CID 57475369) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C)s1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
The InChIKey is QERQFZYFMJSMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3S2/c1-3-21-15(14-7-4-10(2)23-14)19-20-16(21)22-9-11-5-6-12(17)8-13(11)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole has a molecular weight of 384.36 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 57475369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).