3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C15H15N3OS2 — CID 935926

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C15H15N3OS2/c1-18-14(13-4-3-9-20-13)16-17-15(18)21-10-11-5-7-12(19-2)8-6-11/h3-9H,10H2,1-2H3
InChIKeyQBLLEXNNMMEJSJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.84
Rot. Bonds5

About 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 935926) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID935926
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2C)cc1
InChIInChI=1S/C15H15N3OS2/c1-18-14(13-4-3-9-20-13)16-17-15(18)21-10-11-5-7-12(19-2)8-6-11/h3-9H,10H2,1-2H3
InChIKeyQBLLEXNNMMEJSJ-UHFFFAOYSA-N
XLogP3.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-Dimethoxyphenyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163969
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2486011
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
3-(3-Ethoxyphenyl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662824
6-(4-Methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662977
4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
4-({[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1300486
methyl {[5-(3-chloro-6-methoxy-1-benzothien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetate
CID 1303890

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 935926) is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3cccs3)n2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is QBLLEXNNMMEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-18-14(13-4-3-9-20-13)16-17-15(18)21-10-11-5-7-12(19-2)8-6-11/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 317.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 935926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).