5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine

C8H9N5O2S — CID 25264240

IUPAC5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCn1c(-c2cncnc2)nnc1S(C)(=O)=O
InChIInChI=1S/C8H9N5O2S/c1-13-7(6-3-9-5-10-4-6)11-12-8(13)16(2,14)15/h3-5H,1-2H3
InChIKeyYOLMBYXXELXYKV-UHFFFAOYSA-N
MW239.26 g/mol
LogP-0.32
Rot. Bonds2

About 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine

5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine (PubChem CID 25264240) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine.

Molecular Properties

Compound Name5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine
PubChem CID25264240
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCn1c(-c2cncnc2)nnc1S(C)(=O)=O
InChIInChI=1S/C8H9N5O2S/c1-13-7(6-3-9-5-10-4-6)11-12-8(13)16(2,14)15/h3-5H,1-2H3
InChIKeyYOLMBYXXELXYKV-UHFFFAOYSA-N
XLogP-0.32
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine?
The IUPAC name of 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine (CID 25264240) is 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine.
What is the SMILES notation for 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine?
The canonical SMILES for 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine is Cn1c(-c2cncnc2)nnc1S(C)(=O)=O.
What is the InChIKey of 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine?
The InChIKey is YOLMBYXXELXYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-13-7(6-3-9-5-10-4-6)11-12-8(13)16(2,14)15/h3-5H,1-2H3.
What are the key properties of 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine?
5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine has a molecular weight of 239.26 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine is sourced from PubChem (CID 25264240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).