propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H23N3O4S — CID 3609183

IUPACpropan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OC(C)C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14(2)28-19(25)13-29-21-23-22-20(15-5-9-17(26-3)10-6-15)24(21)16-7-11-18(27-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyIGJHMFDCSVNUEB-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.00
Rot. Bonds8

About propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3609183) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3609183
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namepropan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)OC(C)C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-14(2)28-19(25)13-29-21-23-22-20(15-5-9-17(26-3)10-6-15)24(21)16-7-11-18(27-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyIGJHMFDCSVNUEB-UHFFFAOYSA-N
XLogP4.00
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7863017
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2518415
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46690385

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3609183) is propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-c2nnc(SCC(=O)OC(C)C)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IGJHMFDCSVNUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(2)28-19(25)13-29-21-23-22-20(15-5-9-17(26-3)10-6-15)24(21)16-7-11-18(27-4)12-8-16/h5-12,14H,13H2,1-4H3.
What are the key properties of propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 413.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3609183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).