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

C7H14N4O2S — CID 60982561

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-2-3-4-14(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11)
InChIKeyPOIWAJVGUWZCAV-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.02
Rot. Bonds6

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

N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 60982561) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID60982561
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-2-3-4-14(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11)
InChIKeyPOIWAJVGUWZCAV-UHFFFAOYSA-N
XLogP0.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1H-1,2,4-triazol-3-yl)methanesulfonyl fluoride
CID 54247188
N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
CID 176903826
1,1-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60981989
1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60982098
1,1,1-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64510939
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64519568
1,1-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64530110
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531869
4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
CID 83059414
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

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 60982561) is N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is POIWAJVGUWZCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-2-3-4-14(12,13)10-5-7-8-6-9-11-7/h6,10H,2-5H2,1H3,(H,8,9,11).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 218.28 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 60982561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).