7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C17H16N6S3 — CID 133427194

IUPAC7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCCn1c(Sc2ncnc3nc(SC)sc23)nnc1-c1cccc(C)c1
InChIInChI=1S/C17H16N6S3/c1-4-23-14(11-7-5-6-10(2)8-11)21-22-16(23)26-15-12-13(18-9-19-15)20-17(24-3)25-12/h5-9H,4H2,1-3H3
InChIKeyGEJHAIVRMHTLPG-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.55
Rot. Bonds5

About 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133427194) has the molecular formula C17H16N6S3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133427194
Molecular FormulaC17H16N6S3
Molecular Weight400.56 g/mol
Exact Mass400.06
IUPAC Name7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCCn1c(Sc2ncnc3nc(SC)sc23)nnc1-c1cccc(C)c1
InChIInChI=1S/C17H16N6S3/c1-4-23-14(11-7-5-6-10(2)8-11)21-22-16(23)26-15-12-13(18-9-19-15)20-17(24-3)25-12/h5-9H,4H2,1-3H3
InChIKeyGEJHAIVRMHTLPG-UHFFFAOYSA-N
XLogP4.55
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427537
7-[[4-(2-methylprop-2-enyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444053
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
7-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426794
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylquinazoline
CID 133426978
4-ethyl-5-fluoro-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133432916
6-ethyl-4-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
CID 31540034
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78763324
3-chloro-5-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133427196
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
CID 133426611
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195

Frequently Asked Questions

What is the IUPAC name of 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133427194) is 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CCn1c(Sc2ncnc3nc(SC)sc23)nnc1-c1cccc(C)c1.
What is the InChIKey of 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is GEJHAIVRMHTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S3/c1-4-23-14(11-7-5-6-10(2)8-11)21-22-16(23)26-15-12-13(18-9-19-15)20-17(24-3)25-12/h5-9H,4H2,1-3H3.
What are the key properties of 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 400.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133427194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).