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

C8H16N4O2S — CID 64512890

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H16N4O2S/c1-3-4-5-15(13,14)12(2)6-8-9-7-10-11-8/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyHYBRKLGVJJCEPW-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.37
Rot. Bonds6

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

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 64512890) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID64512890
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C8H16N4O2S/c1-3-4-5-15(13,14)12(2)6-8-9-7-10-11-8/h7H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyHYBRKLGVJJCEPW-UHFFFAOYSA-N
XLogP0.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 64512890) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is CCCCS(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is HYBRKLGVJJCEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-3-4-5-15(13,14)12(2)6-8-9-7-10-11-8/h7H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 232.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 64512890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).