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

C20H21N5O3S — CID 648067

IUPACmethyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5O3S/c1-3-10-25-18(15-7-5-9-21-12-15)23-24-20(25)29-13-17(26)22-16-8-4-6-14(11-16)19(27)28-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,26)
InChIKeyCKXGILJFRPTZMJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.27
Rot. Bonds8

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

methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 648067) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID648067
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5O3S/c1-3-10-25-18(15-7-5-9-21-12-15)23-24-20(25)29-13-17(26)22-16-8-4-6-14(11-16)19(27)28-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,26)
InChIKeyCKXGILJFRPTZMJ-UHFFFAOYSA-N
XLogP3.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-({5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755954
Methyl 3-{2-[(4,5-dimethyl-1,2,4-triazol-3-YL)sulfanyl]acetamido}benzoate
CID 864863
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate
CID 129320517
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
acs.jmedchem.1c00409_ST.361
CID 145961672
acs.jmedchem.1c00409_ST.378
CID 145962239
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 648067) is methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccnc1.
What is the InChIKey of methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is CKXGILJFRPTZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-10-25-18(15-7-5-9-21-12-15)23-24-20(25)29-13-17(26)22-16-8-4-6-14(11-16)19(27)28-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 411.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 648067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).