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

C16H14N6S3 — CID 133427537

IUPAC7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnc(-c4ccc(C)cc4)n3C)c2s1
InChIInChI=1S/C16H14N6S3/c1-9-4-6-10(7-5-9)13-20-21-15(22(13)2)25-14-11-12(17-8-18-14)19-16(23-3)24-11/h4-8H,1-3H3
InChIKeyOEIFOQOTLULPQB-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.06
Rot. Bonds4

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

7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133427537) has the molecular formula C16H14N6S3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133427537
Molecular FormulaC16H14N6S3
Molecular Weight386.53 g/mol
Exact Mass386.04
IUPAC Name7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Sc3nnc(-c4ccc(C)cc4)n3C)c2s1
InChIInChI=1S/C16H14N6S3/c1-9-4-6-10(7-5-9)13-20-21-15(22(13)2)25-14-11-12(17-8-18-14)19-16(23-3)24-11/h4-8H,1-3H3
InChIKeyOEIFOQOTLULPQB-UHFFFAOYSA-N
XLogP4.06
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426922
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
7-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133427194
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-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133464852
6-methyl-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426925
3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 25270498
2,6-dimethyl-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 133396557
2-methylsulfanyl-7-(4-methylsulfanylphenoxy)-[1,3]thiazolo[4,5-d]pyrimidine
CID 133425267
3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
CID 133426611
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylquinazoline
CID 133427019

Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133427537) is 7-[[4-methyl-5-(4-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-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(Sc3nnc(-c4ccc(C)cc4)n3C)c2s1.
What is the InChIKey of 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is OEIFOQOTLULPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S3/c1-9-4-6-10(7-5-9)13-20-21-15(22(13)2)25-14-11-12(17-8-18-14)19-16(23-3)24-11/h4-8H,1-3H3.
What are the key properties of 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 386.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133427537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).