4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide

C12H15ClN4O2S — CID 116815655

IUPAC4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H15ClN4O2S/c13-7-3-4-8-20(18,19)16-11-5-1-2-6-12(11)17-10-14-9-15-17/h1-2,5-6,9-10,16H,3-4,7-8H2
InChIKeyALJVTNMSWMLBGC-UHFFFAOYSA-N
MW314.80 g/mol
LogP2.03
Rot. Bonds7

About 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide

4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide (PubChem CID 116815655) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
PubChem CID116815655
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H15ClN4O2S/c13-7-3-4-8-20(18,19)16-11-5-1-2-6-12(11)17-10-14-9-15-17/h1-2,5-6,9-10,16H,3-4,7-8H2
InChIKeyALJVTNMSWMLBGC-UHFFFAOYSA-N
XLogP2.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid
CID 43711492
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanesulfonamide
CID 107650644
2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35367970
1-chloro-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methanesulfonamide
CID 63665812
2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 43699115
5-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-sulfonamide
CID 35367955
4-ethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35368037
3-chloro-N-(2-piperidin-1-ylphenyl)propane-1-sulfonamide
CID 43654348
N-[2-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-5-sulfonamide
CID 102692481
N-[2-(1,2,4-triazol-1-yl)phenyl]piperazine-1-sulfonamide
CID 61253900
2,5-dichloro-N-[2-(1,2,4-triazol-1-yl)phenyl]thiophene-3-sulfonamide
CID 35368048
3-fluoro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35367858

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide (CID 116815655) is 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide is O=S(=O)(CCCCCl)Nc1ccccc1-n1cncn1.
What is the InChIKey of 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The InChIKey is ALJVTNMSWMLBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c13-7-3-4-8-20(18,19)16-11-5-1-2-6-12(11)17-10-14-9-15-17/h1-2,5-6,9-10,16H,3-4,7-8H2.
What are the key properties of 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide has a molecular weight of 314.80 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 116815655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).