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

C16H17N3OS2 — CID 1482498

IUPAC4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccc(C)cc2)n1C
InChIInChI=1S/C16H17N3OS2/c1-11-4-6-12(7-5-11)10-20-13-8-9-22-14(13)15-17-18-16(21-3)19(15)2/h4-9H,10H2,1-3H3
InChIKeyHVACUGYQMUTBDJ-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.15
Rot. Bonds5

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

4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole (PubChem CID 1482498) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole
PubChem CID1482498
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccc(C)cc2)n1C
InChIInChI=1S/C16H17N3OS2/c1-11-4-6-12(7-5-11)10-20-13-8-9-22-14(13)15-17-18-16(21-3)19(15)2/h4-9H,10H2,1-3H3
InChIKeyHVACUGYQMUTBDJ-UHFFFAOYSA-N
XLogP4.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-Ethoxyphenyl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662824
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
3-{[2-(4-chloro-3-methylphenoxy)ethyl]thio}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 2201485
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
5-[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-3-(methylthio)-1H-1,2,4-triazole
CID 1485914
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 44446040
3-[3-[(2,4-Dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 1482503
3-Benzylsulfanyl-4-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole
CID 44446017
4-Cyclohexyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 2534578
4-Methyl-3-methylsulfanyl-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]-1,2,4-triazole
CID 1482522
4-Cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 7648811

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole (CID 1482498) is 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2sccc2OCc2ccc(C)cc2)n1C.
What is the InChIKey of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is HVACUGYQMUTBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11-4-6-12(7-5-11)10-20-13-8-9-22-14(13)15-17-18-16(21-3)19(15)2/h4-9H,10H2,1-3H3.
What are the key properties of 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole?
4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 331.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[(4-methylphenyl)methoxy]thiophen-2-yl]-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1482498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).