methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

C18H24N4O4S — CID 4616182

IUPACmethyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C
InChIInChI=1S/C18H24N4O4S/c1-12(2)10-22-17(13-5-7-14(25-3)8-6-13)20-21-18(22)27-11-15(23)19-9-16(24)26-4/h5-8,12H,9-11H2,1-4H3,(H,19,23)
InChIKeyJRMQHIKWANJRRC-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.99
Rot. Bonds9

About methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 4616182) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID4616182
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C
InChIInChI=1S/C18H24N4O4S/c1-12(2)10-22-17(13-5-7-14(25-3)8-6-13)20-21-18(22)27-11-15(23)19-9-16(24)26-4/h5-8,12H,9-11H2,1-4H3,(H,19,23)
InChIKeyJRMQHIKWANJRRC-UHFFFAOYSA-N
XLogP1.99
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
CID 4826240
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 647446
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
ethyl 2-(2-((4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 665256
ethyl N-({[4-ethyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)glycinate
CID 665333
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 4616182) is methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C.
What is the InChIKey of methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is JRMQHIKWANJRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12(2)10-22-17(13-5-7-14(25-3)8-6-13)20-21-18(22)27-11-15(23)19-9-16(24)26-4/h5-8,12H,9-11H2,1-4H3,(H,19,23).
What are the key properties of methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 392.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 4616182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).