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

C26H21N5O4S — CID 648213

IUPACmethyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C26H21N5O4S/c1-34-25(33)19-6-5-7-20(14-19)28-24(32)17-36-26-30-29-23(31(26)21-8-3-2-4-9-21)16-35-22-12-10-18(15-27)11-13-22/h2-14H,16-17H2,1H3,(H,28,32)
InChIKeyODLZATUUFMMQHH-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.24
Rot. Bonds9

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

methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 648213) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID648213
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Namemethyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C26H21N5O4S/c1-34-25(33)19-6-5-7-20(14-19)28-24(32)17-36-26-30-29-23(31(26)21-8-3-2-4-9-21)16-35-22-12-10-18(15-27)11-13-22/h2-14H,16-17H2,1H3,(H,28,32)
InChIKeyODLZATUUFMMQHH-UHFFFAOYSA-N
XLogP4.24
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-{2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 650444
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
{[5-[4-(benzoylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1156481
3-[[2-[[4-Ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 1303882
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171
methyl 4-{[({4-ethyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 2958500
3-{2-[4-(2-Methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647110
N-(3-Acetyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653773
2-{2-[5-(3-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 655695
2-({4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 665264
2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 648213) is methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ODLZATUUFMMQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-34-25(33)19-6-5-7-20(14-19)28-24(32)17-36-26-30-29-23(31(26)21-8-3-2-4-9-21)16-35-22-12-10-18(15-27)11-13-22/h2-14H,16-17H2,1H3,(H,28,32).
What are the key properties of methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 499.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 648213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).