5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

C7H8N4O2S3 — CID 18707638

IUPAC5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nc(Sc2ncc(S(C)(=O)=O)s2)n[nH]1
InChIInChI=1S/C7H8N4O2S3/c1-4-9-6(11-10-4)15-7-8-3-5(14-7)16(2,12)13/h3H,1-2H3,(H,9,10,11)
InChIKeyIBTJIPBWRKXDGB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.12
Rot. Bonds3

About 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole

5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707638) has the molecular formula C7H8N4O2S3 and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18707638
Molecular FormulaC7H8N4O2S3
Molecular Weight276.37 g/mol
Exact Mass275.98
IUPAC Name5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCc1nc(Sc2ncc(S(C)(=O)=O)s2)n[nH]1
InChIInChI=1S/C7H8N4O2S3/c1-4-9-6(11-10-4)15-7-8-3-5(14-7)16(2,12)13/h3H,1-2H3,(H,9,10,11)
InChIKeyIBTJIPBWRKXDGB-UHFFFAOYSA-N
XLogP1.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18707638) is 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is Cc1nc(Sc2ncc(S(C)(=O)=O)s2)n[nH]1.
What is the InChIKey of 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is IBTJIPBWRKXDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S3/c1-4-9-6(11-10-4)15-7-8-3-5(14-7)16(2,12)13/h3H,1-2H3,(H,9,10,11).
What are the key properties of 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 276.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).