4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole

C9H15N3O3S — CID 121304446

IUPAC4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1c(C2CCOCC2)nnc1S(C)(=O)=O
InChIInChI=1S/C9H15N3O3S/c1-12-8(7-3-5-15-6-4-7)10-11-9(12)16(2,13)14/h7H,3-6H2,1-2H3
InChIKeyHJMFHQUKRJFGID-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.11
Rot. Bonds2

About 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole

4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 121304446) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID121304446
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1c(C2CCOCC2)nnc1S(C)(=O)=O
InChIInChI=1S/C9H15N3O3S/c1-12-8(7-3-5-15-6-4-7)10-11-9(12)16(2,13)14/h7H,3-6H2,1-2H3
InChIKeyHJMFHQUKRJFGID-UHFFFAOYSA-N
XLogP0.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole (CID 121304446) is 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole is Cn1c(C2CCOCC2)nnc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is HJMFHQUKRJFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-12-8(7-3-5-15-6-4-7)10-11-9(12)16(2,13)14/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole?
4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 245.30 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 121304446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).