2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide

C13H22N6O2S — CID 125443536

IUPAC2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)N[C@H](CC(C)C)c2ncnn2C)[nH]1
InChIInChI=1S/C13H22N6O2S/c1-5-11-14-7-12(17-11)22(20,21)18-10(6-9(2)3)13-15-8-16-19(13)4/h7-10,18H,5-6H2,1-4H3,(H,14,17)/t10-/m1/s1
InChIKeyXTWJLDOAXNLSLV-SNVBAGLBSA-N
MW326.43 g/mol
LogP1.17
Rot. Bonds7

About 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide

2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide (PubChem CID 125443536) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide
PubChem CID125443536
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide
SMILESCCc1ncc(S(=O)(=O)N[C@H](CC(C)C)c2ncnn2C)[nH]1
InChIInChI=1S/C13H22N6O2S/c1-5-11-14-7-12(17-11)22(20,21)18-10(6-9(2)3)13-15-8-16-19(13)4/h7-10,18H,5-6H2,1-4H3,(H,14,17)/t10-/m1/s1
InChIKeyXTWJLDOAXNLSLV-SNVBAGLBSA-N
XLogP1.17
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide (CID 125443536) is 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide is CCc1ncc(S(=O)(=O)N[C@H](CC(C)C)c2ncnn2C)[nH]1.
What is the InChIKey of 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide?
The InChIKey is XTWJLDOAXNLSLV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-5-11-14-7-12(17-11)22(20,21)18-10(6-9(2)3)13-15-8-16-19(13)4/h7-10,18H,5-6H2,1-4H3,(H,14,17)/t10-/m1/s1.
What are the key properties of 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide?
2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide has a molecular weight of 326.43 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 125443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).