1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide

C11H18N6O2S — CID 81340673

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
SMILESCCn1ncnc1Cn1cc(S(N)(=O)=O)nc1C(C)C
InChIInChI=1S/C11H18N6O2S/c1-4-17-9(13-7-14-17)5-16-6-10(20(12,18)19)15-11(16)8(2)3/h6-8H,4-5H2,1-3H3,(H2,12,18,19)
InChIKeyCAWAIPJGLIJVCN-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.31
Rot. Bonds5

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide (PubChem CID 81340673) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
PubChem CID81340673
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
SMILESCCn1ncnc1Cn1cc(S(N)(=O)=O)nc1C(C)C
InChIInChI=1S/C11H18N6O2S/c1-4-17-9(13-7-14-17)5-16-6-10(20(12,18)19)15-11(16)8(2)3/h6-8H,4-5H2,1-3H3,(H2,12,18,19)
InChIKeyCAWAIPJGLIJVCN-UHFFFAOYSA-N
XLogP0.31
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide (CID 81340673) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide is CCn1ncnc1Cn1cc(S(N)(=O)=O)nc1C(C)C.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is CAWAIPJGLIJVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-4-17-9(13-7-14-17)5-16-6-10(20(12,18)19)15-11(16)8(2)3/h6-8H,4-5H2,1-3H3,(H2,12,18,19).
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 298.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 81340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).