3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C17H17N3OS — CID 865869

IUPAC3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-2-22-17-19-18-16(13-21-15-11-7-4-8-12-15)20(17)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyKTUXSFRVURQAPZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.96
Rot. Bonds6

About 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 865869) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID865869
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-2-22-17-19-18-16(13-21-15-11-7-4-8-12-15)20(17)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyKTUXSFRVURQAPZ-UHFFFAOYSA-N
XLogP3.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
1-[3-[4-(3,5-Dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine
CID 90654501
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
({2-[4-Ethyl-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 3149074
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[[4-(3-Methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid
CID 645060
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
[5-(Naphthalen-1-yloxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 649440

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 865869) is 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is CCSc1nnc(COc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is KTUXSFRVURQAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-22-17-19-18-16(13-21-15-11-7-4-8-12-15)20(17)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 865869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).