2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H22N4S2 — CID 17303003

IUPAC2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(CCc3ccccc3)n2C)cs1
InChIInChI=1S/C22H22N4S2/c1-16-8-6-7-11-19(16)21-23-18(14-27-21)15-28-22-25-24-20(26(22)2)13-12-17-9-4-3-5-10-17/h3-11,14H,12-13,15H2,1-2H3
InChIKeyYUBVTPBRRXOFML-UHFFFAOYSA-N
MW406.58 g/mol
LogP5.32
Rot. Bonds7

About 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 17303003) has the molecular formula C22H22N4S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID17303003
Molecular FormulaC22H22N4S2
Molecular Weight406.58 g/mol
Exact Mass406.13
IUPAC Name2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(CCc3ccccc3)n2C)cs1
InChIInChI=1S/C22H22N4S2/c1-16-8-6-7-11-19(16)21-23-18(14-27-21)15-28-22-25-24-20(26(22)2)13-12-17-9-4-3-5-10-17/h3-11,14H,12-13,15H2,1-2H3
InChIKeyYUBVTPBRRXOFML-UHFFFAOYSA-N
XLogP5.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7995484
4-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17283979
4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17267084
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375
4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19635842
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 18274726
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19642158
4-[[5-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17302981
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
2-(2-chlorophenyl)-4-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19632132

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 17303003) is 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1ccccc1-c1nc(CSc2nnc(CCc3ccccc3)n2C)cs1.
What is the InChIKey of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is YUBVTPBRRXOFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S2/c1-16-8-6-7-11-19(16)21-23-18(14-27-21)15-28-22-25-24-20(26(22)2)13-12-17-9-4-3-5-10-17/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 406.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17303003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).