3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide

C8H16N4O2S — CID 63855510

IUPAC3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H16N4O2S/c1-7(2)3-4-15(13,14)11-5-8-9-6-10-12-8/h6-7,11H,3-5H2,1-2H3,(H,9,10,12)
InChIKeyBGCMWRMBMPBKQR-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.27
Rot. Bonds6

About 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide

3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 63855510) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID63855510
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H16N4O2S/c1-7(2)3-4-15(13,14)11-5-8-9-6-10-12-8/h6-7,11H,3-5H2,1-2H3,(H,9,10,12)
InChIKeyBGCMWRMBMPBKQR-UHFFFAOYSA-N
XLogP0.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3-trimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
CID 136557765
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059570
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
CID 83059718
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059850
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059989
4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 103943299
(4H-1,2,4-triazol-3-yl)methanesulfonamide
CID 69297782
2-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
CID 145735351
1-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
CID 21422057
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-2-sulfonamide
CID 47371821
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
CID 47372370
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
CID 47387233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 63855510) is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is CC(C)CCS(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is BGCMWRMBMPBKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-7(2)3-4-15(13,14)11-5-8-9-6-10-12-8/h6-7,11H,3-5H2,1-2H3,(H,9,10,12).
What are the key properties of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 232.31 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 63855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).