2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one

C13H23N3O3S — CID 136529844

IUPAC2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O3S/c1-10-14-16(12(2,3)4)11(17)15(10)8-13(6-7-13)9-20(5,18)19/h6-9H2,1-5H3
InChIKeySQYFJUFJDQBFBM-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.93
Rot. Bonds4

About 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one

2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one (PubChem CID 136529844) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one
PubChem CID136529844
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1CC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O3S/c1-10-14-16(12(2,3)4)11(17)15(10)8-13(6-7-13)9-20(5,18)19/h6-9H2,1-5H3
InChIKeySQYFJUFJDQBFBM-UHFFFAOYSA-N
XLogP0.93
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one (CID 136529844) is 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1CC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is SQYFJUFJDQBFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10-14-16(12(2,3)4)11(17)15(10)8-13(6-7-13)9-20(5,18)19/h6-9H2,1-5H3.
What are the key properties of 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one?
2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 301.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 136529844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).