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

C15H15N3OS2 — CID 1482499

IUPAC4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccccc2)n1C
InChIInChI=1S/C15H15N3OS2/c1-18-14(16-17-15(18)20-2)13-12(8-9-21-13)19-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDFYSZSPQYOIVAT-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.84
Rot. Bonds5

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

4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole (PubChem CID 1482499) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole
PubChem CID1482499
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole
SMILESCSc1nnc(-c2sccc2OCc2ccccc2)n1C
InChIInChI=1S/C15H15N3OS2/c1-18-14(16-17-15(18)20-2)13-12(8-9-21-13)19-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDFYSZSPQYOIVAT-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

3-(3-Ethoxyphenyl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662824
4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
3-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 1781514
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
3-[(4-Methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
CID 2820690
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole (CID 1482499) is 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole is CSc1nnc(-c2sccc2OCc2ccccc2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole?
The InChIKey is DFYSZSPQYOIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-18-14(16-17-15(18)20-2)13-12(8-9-21-13)19-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-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 4-methyl-3-methylsulfanyl-5-(3-phenylmethoxythiophen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 1482499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).