4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one

C20H19N5OS2 — CID 17430541

IUPAC4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
SMILESCc1ccccc1-n1c(SCCn2c(C)csc2=O)nnc1-c1cccnc1
InChIInChI=1S/C20H19N5OS2/c1-14-6-3-4-8-17(14)25-18(16-7-5-9-21-12-16)22-23-19(25)27-11-10-24-15(2)13-28-20(24)26/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAFHNZVCXPNSJIH-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.96
Rot. Bonds6

About 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one

4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one (PubChem CID 17430541) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
PubChem CID17430541
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
SMILESCc1ccccc1-n1c(SCCn2c(C)csc2=O)nnc1-c1cccnc1
InChIInChI=1S/C20H19N5OS2/c1-14-6-3-4-8-17(14)25-18(16-7-5-9-21-12-16)22-23-19(25)27-11-10-24-15(2)13-28-20(24)26/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAFHNZVCXPNSJIH-UHFFFAOYSA-N
XLogP3.96
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
1-(3-bromothiophen-2-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753908
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 29461594
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
4-methyl-3-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
CID 17446533
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2365293
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
3-methyl-5-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18147404
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534098

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one (CID 17430541) is 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one is Cc1ccccc1-n1c(SCCn2c(C)csc2=O)nnc1-c1cccnc1.
What is the InChIKey of 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one?
The InChIKey is AFHNZVCXPNSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-14-6-3-4-8-17(14)25-18(16-7-5-9-21-12-16)22-23-19(25)27-11-10-24-15(2)13-28-20(24)26/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one?
4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one has a molecular weight of 409.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 17430541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).