4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C13H19N5O2S — CID 64531603

IUPAC4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C13H19N5O2S/c1-2-7-14-8-11-3-5-12(6-4-11)21(19,20)17-9-13-15-10-16-18-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16,18)
InChIKeyPPTNKFMFRSTCIX-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.78
Rot. Bonds8

About 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64531603) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64531603
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C13H19N5O2S/c1-2-7-14-8-11-3-5-12(6-4-11)21(19,20)17-9-13-15-10-16-18-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16,18)
InChIKeyPPTNKFMFRSTCIX-UHFFFAOYSA-N
XLogP0.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.78
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

5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106013375
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106013151
N-[4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)phenyl]acetamide
CID 60983716
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479
5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106068070
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60821922
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64531603) is 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is PPTNKFMFRSTCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-7-14-8-11-3-5-12(6-4-11)21(19,20)17-9-13-15-10-16-18-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16,18).
What are the key properties of 4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 309.40 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-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).