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

C14H19N3OS — CID 880293

IUPAC3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2ccc(OCC)cc2)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-3-5-13-15-14(17-16-13)19-10-11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,15,16,17)
InChIKeyXQOIUSZTYROMSQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.45
Rot. Bonds7

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

3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 880293) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID880293
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2ccc(OCC)cc2)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-3-5-13-15-14(17-16-13)19-10-11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,15,16,17)
InChIKeyXQOIUSZTYROMSQ-UHFFFAOYSA-N
XLogP3.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.45
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-methoxyphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 18558490
3-Butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2901492
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
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-[(4-methylphenoxy)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-4-ylamine
CID 849495
3-(4-Methoxy-phenyl)-5-(2-methyl-allylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 936197
2-{[5-(4-ethoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 972878

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 880293) is 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2ccc(OCC)cc2)n[nH]1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is XQOIUSZTYROMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-5-13-15-14(17-16-13)19-10-11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(4-ethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.45, 7 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-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).