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

C15H12Cl3N3S2 — CID 57475370

IUPAC3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C15H12Cl3N3S2/c1-2-21-14(12-5-6-13(18)23-12)19-20-15(21)22-8-9-3-4-10(16)11(17)7-9/h3-7H,2,8H2,1H3
InChIKeyOHAXZCWWCMVISL-UHFFFAOYSA-N
MW404.78 g/mol
LogP6.28
Rot. Bonds5

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

3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 57475370) has the molecular formula C15H12Cl3N3S2 and a molecular weight of 404.78 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID57475370
Molecular FormulaC15H12Cl3N3S2
Molecular Weight404.78 g/mol
Exact Mass402.95
IUPAC Name3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)s1
InChIInChI=1S/C15H12Cl3N3S2/c1-2-21-14(12-5-6-13(18)23-12)19-20-15(21)22-8-9-3-4-10(16)11(17)7-9/h3-7H,2,8H2,1H3
InChIKeyOHAXZCWWCMVISL-UHFFFAOYSA-N
XLogP6.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642863
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 17302257
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 21371423

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 57475370) is 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is OHAXZCWWCMVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3S2/c1-2-21-14(12-5-6-13(18)23-12)19-20-15(21)22-8-9-3-4-10(16)11(17)7-9/h3-7H,2,8H2,1H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 404.78 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 57475370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).