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

C16H15N3OS — CID 71520818

IUPAC3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-21-16-18-17-15(12-20-14-10-6-3-7-11-14)19(16)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeySGEGUKYBYZISPG-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.57
Rot. Bonds5

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

3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71520818) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71520818
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-21-16-18-17-15(12-20-14-10-6-3-7-11-14)19(16)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeySGEGUKYBYZISPG-UHFFFAOYSA-N
XLogP3.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.57
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-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
({2-[5-(4-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 655393
2-({4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 665264

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71520818) is 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is CSc1nnc(COc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is SGEGUKYBYZISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-21-16-18-17-15(12-20-14-10-6-3-7-11-14)19(16)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 297.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).