3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide

C16H24N4O2S — CID 134247464

IUPAC3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCCCCCCc1cccc(S(=O)(=O)Nc2n[nH]c(C)n2)c1
InChIInChI=1S/C16H24N4O2S/c1-3-4-5-6-7-9-14-10-8-11-15(12-14)23(21,22)20-16-17-13(2)18-19-16/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyCXLIZCNYOBMVDC-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.43
Rot. Bonds9

About 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide

3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 134247464) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID134247464
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCCCCCCc1cccc(S(=O)(=O)Nc2n[nH]c(C)n2)c1
InChIInChI=1S/C16H24N4O2S/c1-3-4-5-6-7-9-14-10-8-11-15(12-14)23(21,22)20-16-17-13(2)18-19-16/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyCXLIZCNYOBMVDC-UHFFFAOYSA-N
XLogP3.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
1,3-di(tetradecyl)benzene
CID 91053224
2-chloro-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028876
methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate
CID 79028841

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 134247464) is 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is CCCCCCCc1cccc(S(=O)(=O)Nc2n[nH]c(C)n2)c1.
What is the InChIKey of 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is CXLIZCNYOBMVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-3-4-5-6-7-9-14-10-8-11-15(12-14)23(21,22)20-16-17-13(2)18-19-16/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 134247464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).