3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide

C13H17N5O2S — CID 106082065

IUPAC3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)Nc2nccnn2)c1
InChIInChI=1S/C13H17N5O2S/c1-2-6-14-10-11-4-3-5-12(9-11)21(19,20)18-13-15-7-8-16-17-13/h3-5,7-9,14H,2,6,10H2,1H3,(H,15,17,18)
InChIKeyNNMOVAGHBMQUEV-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.17
Rot. Bonds7

About 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide

3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide (PubChem CID 106082065) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
PubChem CID106082065
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)Nc2nccnn2)c1
InChIInChI=1S/C13H17N5O2S/c1-2-6-14-10-11-4-3-5-12(9-11)21(19,20)18-13-15-7-8-16-17-13/h3-5,7-9,14H,2,6,10H2,1H3,(H,15,17,18)
InChIKeyNNMOVAGHBMQUEV-UHFFFAOYSA-N
XLogP1.17
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(propylaminomethyl)-N-pyridin-2-ylbenzenesulfonamide
CID 106082573
3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070111
N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032210
N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071732
2-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106081913
N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106068380
2-amino-6-methyl-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386899
4-(2-aminoethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387252
1-[3-(propylaminomethyl)phenyl]-N-(1,3-thiazol-2-yl)methanesulfonamide
CID 106031650
3-[(heptylamino)methyl]benzenesulfonamide
CID 60859949

Frequently Asked Questions

What is the IUPAC name of 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide (CID 106082065) is 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide is CCCNCc1cccc(S(=O)(=O)Nc2nccnn2)c1.
What is the InChIKey of 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The InChIKey is NNMOVAGHBMQUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-6-14-10-11-4-3-5-12(9-11)21(19,20)18-13-15-7-8-16-17-13/h3-5,7-9,14H,2,6,10H2,1H3,(H,15,17,18).
What are the key properties of 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide has a molecular weight of 307.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106082065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).