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

C9H12N4O2S3 — CID 18707928

IUPAC5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H12N4O2S3/c1-6(2)8-11-5-13(12-8)17-9-10-4-7(16-9)18(3,14)15/h4-6H,1-3H3
InChIKeyZSVSRMRVUCFTQY-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.82
Rot. Bonds4

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

5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707928) has the molecular formula C9H12N4O2S3 and a molecular weight of 304.42 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
PubChem CID18707928
Molecular FormulaC9H12N4O2S3
Molecular Weight304.42 g/mol
Exact Mass304.01
IUPAC Name5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H12N4O2S3/c1-6(2)8-11-5-13(12-8)17-9-10-4-7(16-9)18(3,14)15/h4-6H,1-3H3
InChIKeyZSVSRMRVUCFTQY-UHFFFAOYSA-N
XLogP1.82
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (CID 18707928) is 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is CC(C)c1ncn(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The InChIKey is ZSVSRMRVUCFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S3/c1-6(2)8-11-5-13(12-8)17-9-10-4-7(16-9)18(3,14)15/h4-6H,1-3H3.
What are the key properties of 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole has a molecular weight of 304.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).