N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide

C13H16N4O2S2 — CID 51091381

IUPACN-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESC=CCn1cnnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N4O2S2/c1-2-9-17-11-14-16-13(17)20-10-8-15-21(18,19)12-6-4-3-5-7-12/h2-7,11,15H,1,8-10H2
InChIKeyKNNXJZUBIHMPCM-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.53
Rot. Bonds8

About N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide

N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (PubChem CID 51091381) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
PubChem CID51091381
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC NameN-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESC=CCn1cnnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N4O2S2/c1-2-9-17-11-14-16-13(17)20-10-8-15-21(18,19)12-6-4-3-5-7-12/h2-7,11,15H,1,8-10H2
InChIKeyKNNXJZUBIHMPCM-UHFFFAOYSA-N
XLogP1.53
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (CID 51091381) is N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is C=CCn1cnnc1SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is KNNXJZUBIHMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-2-9-17-11-14-16-13(17)20-10-8-15-21(18,19)12-6-4-3-5-7-12/h2-7,11,15H,1,8-10H2.
What are the key properties of N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 51091381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).