3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole

C9H13N3O2S — CID 43163671

IUPAC3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole
SMILESCS(=O)(=O)c1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)9-11-10-8(6-2-3-6)12(9)7-4-5-7/h6-7H,2-5H2,1H3
InChIKeyQQOIMJNRFCCMGL-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.89
Rot. Bonds3

About 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole

3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole (PubChem CID 43163671) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole
PubChem CID43163671
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole
SMILESCS(=O)(=O)c1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)9-11-10-8(6-2-3-6)12(9)7-4-5-7/h6-7H,2-5H2,1H3
InChIKeyQQOIMJNRFCCMGL-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 ≤ 500227.29
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole (CID 43163671) is 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole is CS(=O)(=O)c1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is QQOIMJNRFCCMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15(13,14)9-11-10-8(6-2-3-6)12(9)7-4-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole?
3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 227.29 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 3,4-dicyclopropyl-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 43163671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).