5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole

C16H14N4S3 — CID 1179308

IUPAC5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1
InChIInChI=1S/C16H14N4S3/c1-10-3-5-12(6-4-10)14-9-23-16-19-18-15(20(14)16)22-8-13-7-21-11(2)17-13/h3-7,9H,8H2,1-2H3
InChIKeyXAEKMDQABQCRAI-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.82
Rot. Bonds4

About 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole

5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 1179308) has the molecular formula C16H14N4S3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID1179308
Molecular FormulaC16H14N4S3
Molecular Weight358.52 g/mol
Exact Mass358.04
IUPAC Name5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1
InChIInChI=1S/C16H14N4S3/c1-10-3-5-12(6-4-10)14-9-23-16-19-18-15(20(14)16)22-8-13-7-21-11(2)17-13/h3-7,9H,8H2,1-2H3
InChIKeyXAEKMDQABQCRAI-UHFFFAOYSA-N
XLogP4.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 1179308) is 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccc(-c2csc3nnc(SCc4csc(C)n4)n23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is XAEKMDQABQCRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S3/c1-10-3-5-12(6-4-10)14-9-23-16-19-18-15(20(14)16)22-8-13-7-21-11(2)17-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 358.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 1179308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).