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

C25H26N4OS2 — CID 19642158

IUPAC4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(-c3ccc(OC4CCCC4)cc3)n2C)cs1
InChIInChI=1S/C25H26N4OS2/c1-17-7-3-6-10-22(17)24-26-19(15-31-24)16-32-25-28-27-23(29(25)2)18-11-13-21(14-12-18)30-20-8-4-5-9-20/h3,6-7,10-15,20H,4-5,8-9,16H2,1-2H3
InChIKeyMYEMOMRIQBJGEY-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.53
Rot. Bonds7

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

4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19642158) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
PubChem CID19642158
Molecular FormulaC25H26N4OS2
Molecular Weight462.64 g/mol
Exact Mass462.15
IUPAC Name4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(-c3ccc(OC4CCCC4)cc3)n2C)cs1
InChIInChI=1S/C25H26N4OS2/c1-17-7-3-6-10-22(17)24-26-19(15-31-24)16-32-25-28-27-23(29(25)2)18-11-13-21(14-12-18)30-20-8-4-5-9-20/h3,6-7,10-15,20H,4-5,8-9,16H2,1-2H3
InChIKeyMYEMOMRIQBJGEY-UHFFFAOYSA-N
XLogP6.53
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
4-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19732329
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
CID 17383763
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17303003
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-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19643281
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19642158) is 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is Cc1ccccc1-c1nc(CSc2nnc(-c3ccc(OC4CCCC4)cc3)n2C)cs1.
What is the InChIKey of 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The InChIKey is MYEMOMRIQBJGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-17-7-3-6-10-22(17)24-26-19(15-31-24)16-32-25-28-27-23(29(25)2)18-11-13-21(14-12-18)30-20-8-4-5-9-20/h3,6-7,10-15,20H,4-5,8-9,16H2,1-2H3.
What are the key properties of 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 462.64 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19642158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).