4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole

C18H16N4S3 — CID 2824253

IUPAC4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole
SMILESCn1c(SCc2ccccc2)nnc1-c1csc(Cc2ccsc2)n1
InChIInChI=1S/C18H16N4S3/c1-22-17(15-12-24-16(19-15)9-14-7-8-23-10-14)20-21-18(22)25-11-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyUMAXCSAOAXBQRS-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.88
Rot. Bonds6

About 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole

4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole (PubChem CID 2824253) has the molecular formula C18H16N4S3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole
PubChem CID2824253
Molecular FormulaC18H16N4S3
Molecular Weight384.56 g/mol
Exact Mass384.05
IUPAC Name4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole
SMILESCn1c(SCc2ccccc2)nnc1-c1csc(Cc2ccsc2)n1
InChIInChI=1S/C18H16N4S3/c1-22-17(15-12-24-16(19-15)9-14-7-8-23-10-14)20-21-18(22)25-11-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyUMAXCSAOAXBQRS-UHFFFAOYSA-N
XLogP4.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole with MolForge

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Related Compounds

4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
3-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2122833
2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2142239
4-({4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-thiazol-2-amine
CID 2147269
2-[[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3-benzothiazole
CID 2543587
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2586350
2-[[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole
CID 2618292
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazole
CID 1179308
3-(((2-Methylthiazol-4-yl)methyl)thio)-5-phenylthiazolo[2,3-c][1,2,4]triazole
CID 3245231
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
2-[5-[(4-Methylphenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601473

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole (CID 2824253) is 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole is Cn1c(SCc2ccccc2)nnc1-c1csc(Cc2ccsc2)n1.
What is the InChIKey of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole?
The InChIKey is UMAXCSAOAXBQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S3/c1-22-17(15-12-24-16(19-15)9-14-7-8-23-10-14)20-21-18(22)25-11-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole?
4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole has a molecular weight of 384.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 2824253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).