methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate

C21H30N4O3S — CID 55891028

IUPACmethyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCCn1c(SCC(=O)N(CCC(=O)OC)CC(C)C)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H30N4O3S/c1-6-25-20(17-9-7-8-16(4)12-17)22-23-21(25)29-14-18(26)24(13-15(2)3)11-10-19(27)28-5/h7-9,12,15H,6,10-11,13-14H2,1-5H3
InChIKeyWKBOYLCCLJSOGM-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.41
Rot. Bonds10

About methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55891028) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID55891028
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namemethyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCCn1c(SCC(=O)N(CCC(=O)OC)CC(C)C)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H30N4O3S/c1-6-25-20(17-9-7-8-16(4)12-17)22-23-21(25)29-14-18(26)24(13-15(2)3)11-10-19(27)28-5/h7-9,12,15H,6,10-11,13-14H2,1-5H3
InChIKeyWKBOYLCCLJSOGM-UHFFFAOYSA-N
XLogP3.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
N-ethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 78763267
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate
CID 55820482
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 55319518
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 134041141
2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112781972
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
CID 55655807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate (CID 55891028) is methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate is CCn1c(SCC(=O)N(CCC(=O)OC)CC(C)C)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is WKBOYLCCLJSOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-6-25-20(17-9-7-8-16(4)12-17)22-23-21(25)29-14-18(26)24(13-15(2)3)11-10-19(27)28-5/h7-9,12,15H,6,10-11,13-14H2,1-5H3.
What are the key properties of methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 418.56 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).