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

C12H15N3OS — CID 741332

IUPAC5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C12H15N3OS/c1-3-11-13-12(15-14-11)17-8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,14,15)
InChIKeyTVNDHCGSGPVWET-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.67
Rot. Bonds5

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

5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 741332) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID741332
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C12H15N3OS/c1-3-11-13-12(15-14-11)17-8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,14,15)
InChIKeyTVNDHCGSGPVWET-UHFFFAOYSA-N
XLogP2.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfanyl-5-[(2-phenoxyphenyl)methyl]-1H-1,2,4-triazole
CID 76321723
5-[(2-phenoxyphenyl)methyl]-3-propylsulfanyl-1H-1,2,4-triazole
CID 76336171
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 799709
5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4964024
6-(4-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18558490
3-butyl-5-[(4-ethoxybenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 2901492
6-(4-methoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 755849
3-(4-Methoxy-benzylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylamine
CID 646207
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazol-4-amine
CID 660077
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 662295
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 741332) is 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is TVNDHCGSGPVWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-11-13-12(15-14-11)17-8-9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 741332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).