4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole

C20H23N3S2 — CID 21013347

IUPAC4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCCc1ccccc1
InChIInChI=1S/C20H23N3S2/c1-3-23-19(15-25-18-11-9-16(2)10-12-18)21-22-20(23)24-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3
InChIKeyWZIOGXDNLPZIGT-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.23
Rot. Bonds8

About 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole

4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 21013347) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID21013347
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCCc1ccccc1
InChIInChI=1S/C20H23N3S2/c1-3-23-19(15-25-18-11-9-16(2)10-12-18)21-22-20(23)24-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3
InChIKeyWZIOGXDNLPZIGT-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013849
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013353
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21013735
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21013395
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 21013492

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole (CID 21013347) is 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole is CCn1c(CSc2ccc(C)cc2)nnc1SCCc1ccccc1.
What is the InChIKey of 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is WZIOGXDNLPZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-3-23-19(15-25-18-11-9-16(2)10-12-18)21-22-20(23)24-14-13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3.
What are the key properties of 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 369.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 21013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).