2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

C12H16N4O3S — CID 64530073

IUPAC2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N4O3S/c1-19-10-5-2-3-6-11(10)20(17,18)15-8-4-7-12-13-9-14-16-12/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,13,14,16)
InChIKeySMNNXVUAKDKIPJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.72
Rot. Bonds7

About 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide

2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (PubChem CID 64530073) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
PubChem CID64530073
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N4O3S/c1-19-10-5-2-3-6-11(10)20(17,18)15-8-4-7-12-13-9-14-16-12/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,13,14,16)
InChIKeySMNNXVUAKDKIPJ-UHFFFAOYSA-N
XLogP0.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547664
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64523562
N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106843929
3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 64517993
2-methoxy-N-propylbenzenesulfonamide
CID 23128752

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide (CID 64530073) is 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is SMNNXVUAKDKIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-10-5-2-3-6-11(10)20(17,18)15-8-4-7-12-13-9-14-16-12/h2-3,5-6,9,15H,4,7-8H2,1H3,(H,13,14,16).
What are the key properties of 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide?
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 64530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).