(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C19H25N3O4S2 — CID 36792871

IUPAC(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCCCOc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-3-10-22-18(15-9-13-28(23,24)14-15)20-21-19(22)27-12-4-11-26-17-7-5-16(25-2)6-8-17/h3,5-8,15H,1,4,9-14H2,2H3/t15-/m0/s1
InChIKeyGAHTWOJYDWUFKP-HNNXBMFYSA-N
MW423.56 g/mol
LogP2.94
Rot. Bonds10

About (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 36792871) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID36792871
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCCCOc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-3-10-22-18(15-9-13-28(23,24)14-15)20-21-19(22)27-12-4-11-26-17-7-5-16(25-2)6-8-17/h3,5-8,15H,1,4,9-14H2,2H3/t15-/m0/s1
InChIKeyGAHTWOJYDWUFKP-HNNXBMFYSA-N
XLogP2.94
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.94
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-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 60529304
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17473541
3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
CID 102565696
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 24558629
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24558660
3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 24574082
(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 97067903
(3R)-3-[5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 25363708
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 36792871) is (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is C=CCn1c(SCCCOc2ccc(OC)cc2)nnc1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is GAHTWOJYDWUFKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-3-10-22-18(15-9-13-28(23,24)14-15)20-21-19(22)27-12-4-11-26-17-7-5-16(25-2)6-8-17/h3,5-8,15H,1,4,9-14H2,2H3/t15-/m0/s1.
What are the key properties of (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 423.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 36792871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).