N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide

C8H16N4O3S — CID 83095581

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)CC(C)(C)C)n1
InChIInChI=1S/C8H16N4O3S/c1-8(2,3)5-16(13,14)12-6-9-7(15-4)11-10-6/h5H2,1-4H3,(H2,9,10,11,12)
InChIKeyNBVUOSKSDFXRMO-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.60
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide (PubChem CID 83095581) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide
PubChem CID83095581
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)CC(C)(C)C)n1
InChIInChI=1S/C8H16N4O3S/c1-8(2,3)5-16(13,14)12-6-9-7(15-4)11-10-6/h5H2,1-4H3,(H2,9,10,11,12)
InChIKeyNBVUOSKSDFXRMO-UHFFFAOYSA-N
XLogP0.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide (CID 83095581) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide is COc1n[nH]c(NS(=O)(=O)CC(C)(C)C)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is NBVUOSKSDFXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-8(2,3)5-16(13,14)12-6-9-7(15-4)11-10-6/h5H2,1-4H3,(H2,9,10,11,12).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 248.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 83095581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).