cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H25N3O4S — CID 655708

IUPACcyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)n2C)c1
InChIInChI=1S/C19H25N3O4S/c1-22-17(12-25-16-10-6-9-15(11-16)24-2)20-21-19(22)27-13-18(23)26-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3
InChIKeyHFRFCCAUVKOUEA-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.37
Rot. Bonds8

About cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 655708) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID655708
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namecyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)n2C)c1
InChIInChI=1S/C19H25N3O4S/c1-22-17(12-25-16-10-6-9-15(11-16)24-2)20-21-19(22)27-13-18(23)26-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3
InChIKeyHFRFCCAUVKOUEA-UHFFFAOYSA-N
XLogP3.37
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
N,N-Diethyl-2-{[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 861754
N-Cyclopentyl-2-[4-ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1172790
N-Cyclohexyl-2-[4-(2-methoxy-ethyl)-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181133
2-[5-(2H-benzo[3,4-d]1,3-dioxolan-5-yloxymethyl)-4-ethyl-1,2,4-triazol-3-ylthi o]acetic acid, ethanol
CID 9549672
1-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 665102
3,3-dimethyl-1-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 665148
3-(3-Methoxy-phenoxymethyl)-4-methyl-5-methylsulfanyl-4H-[1,2,4]triazole
CID 647317
(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 646881
2-[4-(2-Methoxy-ethyl)-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 647042

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 655708) is cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1cccc(OCc2nnc(SCC(=O)OC3CCCCC3)n2C)c1.
What is the InChIKey of cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HFRFCCAUVKOUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-22-17(12-25-16-10-6-9-15(11-16)24-2)20-21-19(22)27-13-18(23)26-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3.
What are the key properties of cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 391.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 655708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).