3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C22H25N3O4S2 — CID 23406690

IUPAC3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCCCOc1ccc(OC)cc1
InChIInChI=1S/C22H25N3O4S2/c1-3-14-25-21(17-31(26,27)20-8-5-4-6-9-20)23-24-22(25)30-16-7-15-29-19-12-10-18(28-2)11-13-19/h3-6,8-13H,1,7,14-17H2,2H3
InChIKeyQNTLQGNKMDTLAK-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.01
Rot. Bonds12

About 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 23406690) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID23406690
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCCCOc1ccc(OC)cc1
InChIInChI=1S/C22H25N3O4S2/c1-3-14-25-21(17-31(26,27)20-8-5-4-6-9-20)23-24-22(25)30-16-7-15-29-19-12-10-18(28-2)11-13-19/h3-6,8-13H,1,7,14-17H2,2H3
InChIKeyQNTLQGNKMDTLAK-UHFFFAOYSA-N
XLogP4.01
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406558
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23407691
2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3454743

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 23406690) is 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCCCOc1ccc(OC)cc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is QNTLQGNKMDTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-3-14-25-21(17-31(26,27)20-8-5-4-6-9-20)23-24-22(25)30-16-7-15-29-19-12-10-18(28-2)11-13-19/h3-6,8-13H,1,7,14-17H2,2H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 459.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23406690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).