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

C21H30N4O4S — CID 3181133

IUPACN-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H30N4O4S/c1-27-12-11-25-19(14-29-18-10-6-9-17(13-18)28-2)23-24-21(25)30-15-20(26)22-16-7-4-3-5-8-16/h6,9-10,13,16H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyQICHFACNBYGNTJ-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.05
Rot. Bonds11

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

N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181133) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181133
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H30N4O4S/c1-27-12-11-25-19(14-29-18-10-6-9-17(13-18)28-2)23-24-21(25)30-15-20(26)22-16-7-4-3-5-8-16/h6,9-10,13,16H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyQICHFACNBYGNTJ-UHFFFAOYSA-N
XLogP3.05
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-methoxy-phenyl)-acetamide
CID 655092
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
N,N-Diethyl-2-{[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 861754
N-Cyclopentyl-2-(4-ethyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1071757
N-Cyclopentyl-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1160739
N-Cyclopentyl-2-[4-ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1172790
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2660046
N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4000927
N-cyclopropyl-2-{[4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6468675
N-cyclopropyl-2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6469345

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181133) is N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QICHFACNBYGNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-27-12-11-25-19(14-29-18-10-6-9-17(13-18)28-2)23-24-21(25)30-15-20(26)22-16-7-4-3-5-8-16/h6,9-10,13,16H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-(2-methoxyethyl)-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).