N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide

C9H18N4O2S — CID 47372370

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1nncn1CC
InChIInChI=1S/C9H18N4O2S/c1-3-5-6-16(14,15)11-7-9-12-10-8-13(9)4-2/h8,11H,3-7H2,1-2H3
InChIKeyCYMLBEPRHNQBKD-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.52
Rot. Bonds7

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide (PubChem CID 47372370) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
PubChem CID47372370
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1nncn1CC
InChIInChI=1S/C9H18N4O2S/c1-3-5-6-16(14,15)11-7-9-12-10-8-13(9)4-2/h8,11H,3-7H2,1-2H3
InChIKeyCYMLBEPRHNQBKD-UHFFFAOYSA-N
XLogP0.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide (CID 47372370) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCc1nncn1CC.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The InChIKey is CYMLBEPRHNQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-3-5-6-16(14,15)11-7-9-12-10-8-13(9)4-2/h8,11H,3-7H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 47372370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).