3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole

C7H11N3O2S — CID 146511972

IUPAC3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole
SMILESCc1nc(C2CC2)nn1S(C)(=O)=O
InChIInChI=1S/C7H11N3O2S/c1-5-8-7(6-3-4-6)9-10(5)13(2,11)12/h6H,3-4H2,1-2H3
InChIKeyZBQWBGGMYFVSDH-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.27
Rot. Bonds2

About 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole

3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole (PubChem CID 146511972) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole
PubChem CID146511972
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole
SMILESCc1nc(C2CC2)nn1S(C)(=O)=O
InChIInChI=1S/C7H11N3O2S/c1-5-8-7(6-3-4-6)9-10(5)13(2,11)12/h6H,3-4H2,1-2H3
InChIKeyZBQWBGGMYFVSDH-UHFFFAOYSA-N
XLogP0.27
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole (CID 146511972) is 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole is Cc1nc(C2CC2)nn1S(C)(=O)=O.
What is the InChIKey of 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole?
The InChIKey is ZBQWBGGMYFVSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-5-8-7(6-3-4-6)9-10(5)13(2,11)12/h6H,3-4H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole?
3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole has a molecular weight of 201.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methyl-1-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 146511972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).