4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole

C9H15N3O2S — CID 115394211

IUPAC4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole
SMILESCC(C)(c1nncn1C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H15N3O2S/c1-9(2,15(3,13)14)8-11-10-6-12(8)7-4-5-7/h6-7H,4-5H2,1-3H3
InChIKeyZXESGMMPWZDXPS-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.89
Rot. Bonds3

About 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole

4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole (PubChem CID 115394211) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole
PubChem CID115394211
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole
SMILESCC(C)(c1nncn1C1CC1)S(C)(=O)=O
InChIInChI=1S/C9H15N3O2S/c1-9(2,15(3,13)14)8-11-10-6-12(8)7-4-5-7/h6-7H,4-5H2,1-3H3
InChIKeyZXESGMMPWZDXPS-UHFFFAOYSA-N
XLogP0.89
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole (CID 115394211) is 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole is CC(C)(c1nncn1C1CC1)S(C)(=O)=O.
What is the InChIKey of 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole?
The InChIKey is ZXESGMMPWZDXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,15(3,13)14)8-11-10-6-12(8)7-4-5-7/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole?
4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole has a molecular weight of 229.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-methylsulfonylpropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115394211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).