3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

C13H17N3OS — CID 741333

IUPAC3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCOc1ccc(CSc2n[nH]c(CC)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-3-12-14-13(16-15-12)18-9-10-5-7-11(8-6-10)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyHTAOZHKINMLXAZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.06
Rot. Bonds6

About 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 741333) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID741333
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCOc1ccc(CSc2n[nH]c(CC)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-3-12-14-13(16-15-12)18-9-10-5-7-11(8-6-10)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyHTAOZHKINMLXAZ-UHFFFAOYSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 799705
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 91686966
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
CID 17220629
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741349
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 741333) is 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCOc1ccc(CSc2n[nH]c(CC)n2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is HTAOZHKINMLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-12-14-13(16-15-12)18-9-10-5-7-11(8-6-10)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 741333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).