methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C17H20N4O3S — CID 8723742

IUPACmethyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10-14(22)18-13-8-6-12(7-9-13)16(23)24-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,22)
InChIKeyRDDSKPAWXAWDCH-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.69
Rot. Bonds7

About methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 8723742) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID8723742
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Namemethyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10-14(22)18-13-8-6-12(7-9-13)16(23)24-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,22)
InChIKeyRDDSKPAWXAWDCH-UHFFFAOYSA-N
XLogP2.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8724023
N-[4-(2-chlorophenoxy)phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46685326
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907
2-[3-cyclopropyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31028583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 8723742) is methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1C1CC1.
What is the InChIKey of methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RDDSKPAWXAWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10-14(22)18-13-8-6-12(7-9-13)16(23)24-2/h6-9,11H,3-5,10H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 360.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 8723742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).