4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C22H23N3S2 — CID 17299871

IUPAC4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCc1c(-c2nnc(SCc3cccc4ccccc34)n2CC)csc1C
InChIInChI=1S/C22H23N3S2/c1-4-18-15(3)26-14-20(18)21-23-24-22(25(21)5-2)27-13-17-11-8-10-16-9-6-7-12-19(16)17/h6-12,14H,4-5,13H2,1-3H3
InChIKeyVMTGURSQSLVAFG-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.34
Rot. Bonds6

About 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 17299871) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID17299871
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC Name4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCc1c(-c2nnc(SCc3cccc4ccccc34)n2CC)csc1C
InChIInChI=1S/C22H23N3S2/c1-4-18-15(3)26-14-20(18)21-23-24-22(25(21)5-2)27-13-17-11-8-10-16-9-6-7-12-19(16)17/h6-12,14H,4-5,13H2,1-3H3
InChIKeyVMTGURSQSLVAFG-UHFFFAOYSA-N
XLogP6.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19721463
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19721670
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642519
3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19721689
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 17299871) is 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCc1c(-c2nnc(SCc3cccc4ccccc34)n2CC)csc1C.
What is the InChIKey of 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is VMTGURSQSLVAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-4-18-15(3)26-14-20(18)21-23-24-22(25(21)5-2)27-13-17-11-8-10-16-9-6-7-12-19(16)17/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 393.58 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 17299871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).