3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole

C17H17N3OS — CID 2747151

IUPAC3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCSc1nnc(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-13-18-19-17(22-2)20(13)15-8-10-16(11-9-15)21-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyCZLVWOOIOCJQMR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.88
Rot. Bonds5

About 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole

3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole (PubChem CID 2747151) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole
PubChem CID2747151
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCSc1nnc(C)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-13-18-19-17(22-2)20(13)15-8-10-16(11-9-15)21-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyCZLVWOOIOCJQMR-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Asp-6537
CID 9922739
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
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
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
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-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-({4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 665264
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole (CID 2747151) is 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole is CSc1nnc(C)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The InChIKey is CZLVWOOIOCJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-18-19-17(22-2)20(13)15-8-10-16(11-9-15)21-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole?
3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 2747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).