N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide

C16H19ClN4O2S2 — CID 59438799

IUPACN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SC/C=C/C
InChIInChI=1S/C16H19ClN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+
InChIKeyWLHBSSNBLARONF-HWKANZROSA-N
MW398.94 g/mol
LogP3.26
Rot. Bonds9

About N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide

N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide (PubChem CID 59438799) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide
PubChem CID59438799
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC NameN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SC/C=C/C
InChIInChI=1S/C16H19ClN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+
InChIKeyWLHBSSNBLARONF-HWKANZROSA-N
XLogP3.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112803000
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154906590
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872
4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 3969546
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
3-[(4-chlorophenoxy)methyl]-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 71907303
N-tert-butyl-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78764509
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide (CID 59438799) is N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide is C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SC/C=C/C.
What is the InChIKey of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide?
The InChIKey is WLHBSSNBLARONF-HWKANZROSA-N. The full InChI is InChI=1S/C16H19ClN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+.
What are the key properties of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide?
N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide has a molecular weight of 398.94 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 59438799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).