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

C18H17N5O3S — CID 3137390

IUPACmethyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-6-5-9-19-10-12)21-22-18(23)27-11-15(24)20-14-8-4-3-7-13(14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyBAZQUQQBCDPIFT-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.39
Rot. Bonds6

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

methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3137390) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3137390
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Namemethyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-6-5-9-19-10-12)21-22-18(23)27-11-15(24)20-14-8-4-3-7-13(14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyBAZQUQQBCDPIFT-UHFFFAOYSA-N
XLogP2.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(4-methyl-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 3137390) is methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BAZQUQQBCDPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-23-16(12-6-5-9-19-10-12)21-22-18(23)27-11-15(24)20-14-8-4-3-7-13(14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3137390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).