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

C17H21N3O4S2 — CID 102565696

IUPAC3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESC=CCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S2/c1-3-9-20-16(11-24-14-6-4-13(23-2)5-7-14)18-19-17(20)25-15-8-10-26(21,22)12-15/h3-7,15H,1,8-12H2,2H3
InChIKeyURELRBGQVCMHGS-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.33
Rot. Bonds8

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

3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (PubChem CID 102565696) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
PubChem CID102565696
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESC=CCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S2/c1-3-9-20-16(11-24-14-6-4-13(23-2)5-7-14)18-19-17(20)25-15-8-10-26(21,22)12-15/h3-7,15H,1,8-12H2,2H3
InChIKeyURELRBGQVCMHGS-UHFFFAOYSA-N
XLogP2.33
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
CID 102565705
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4586834
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 78805132
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633412
3-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092866
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
4-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17270827
methyl 2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19633422
N-(2,5-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302356
ethyl 4-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19213121
1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4620620

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (CID 102565696) is 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is C=CCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The InChIKey is URELRBGQVCMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-3-9-20-16(11-24-14-6-4-13(23-2)5-7-14)18-19-17(20)25-15-8-10-26(21,22)12-15/h3-7,15H,1,8-12H2,2H3.
What are the key properties of 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide has a molecular weight of 395.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 102565696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).