3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole

C10H19N3O2S — CID 176773657

IUPAC3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(CS(C)(=O)=O)nn1C(C)C
InChIInChI=1S/C10H19N3O2S/c1-7(2)10-11-9(6-16(5,14)15)12-13(10)8(3)4/h7-8H,6H2,1-5H3
InChIKeyCDCOGCUEYRJJAD-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.53
Rot. Bonds4

About 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole

3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 176773657) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID176773657
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nc(CS(C)(=O)=O)nn1C(C)C
InChIInChI=1S/C10H19N3O2S/c1-7(2)10-11-9(6-16(5,14)15)12-13(10)8(3)4/h7-8H,6H2,1-5H3
InChIKeyCDCOGCUEYRJJAD-UHFFFAOYSA-N
XLogP1.53
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole (CID 176773657) is 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nc(CS(C)(=O)=O)nn1C(C)C.
What is the InChIKey of 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is CDCOGCUEYRJJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-7(2)10-11-9(6-16(5,14)15)12-13(10)8(3)4/h7-8H,6H2,1-5H3.
What are the key properties of 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole?
3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-1,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 176773657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).