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

C8H17N5O2S — CID 106013145

IUPAC4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c1-9-4-2-3-5-16(14,15)12-6-8-10-7-11-13-8/h7,9,12H,2-6H2,1H3,(H,10,11,13)
InChIKeyWYTINPJVJNDDNW-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.78
Rot. Bonds8

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

4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 106013145) has the molecular formula C8H17N5O2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID106013145
Molecular FormulaC8H17N5O2S
Molecular Weight247.32 g/mol
Exact Mass247.11
IUPAC Name4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H17N5O2S/c1-9-4-2-3-5-16(14,15)12-6-8-10-7-11-13-8/h7,9,12H,2-6H2,1H3,(H,10,11,13)
InChIKeyWYTINPJVJNDDNW-UHFFFAOYSA-N
XLogP-0.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633
3-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propane-1-sulfonamide
CID 106283726
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 106013300
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-ene-1-sulfonamide
CID 79673895
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
N-[(4-ethylphenyl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106088943
2-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 79579379
2-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 79579464
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532031
N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106076084

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 106013145) is 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is CNCCCCS(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is WYTINPJVJNDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O2S/c1-9-4-2-3-5-16(14,15)12-6-8-10-7-11-13-8/h7,9,12H,2-6H2,1H3,(H,10,11,13).
What are the key properties of 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of -0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 106013145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).