ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

C17H17N5O2S — CID 1179061

IUPACethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2N)cc1
InChIInChI=1S/C17H17N5O2S/c1-2-24-16(23)14-5-3-12(4-6-14)11-25-17-21-20-15(22(17)18)13-7-9-19-10-8-13/h3-10H,2,11,18H2,1H3
InChIKeyHTNMODMRXMIQLR-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 1179061) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID1179061
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Nameethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2N)cc1
InChIInChI=1S/C17H17N5O2S/c1-2-24-16(23)14-5-3-12(4-6-14)11-25-17-21-20-15(22(17)18)13-7-9-19-10-8-13/h3-10H,2,11,18H2,1H3
InChIKeyHTNMODMRXMIQLR-UHFFFAOYSA-N
XLogP2.52
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]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 ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 1179061) is ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2N)cc1.
What is the InChIKey of ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is HTNMODMRXMIQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-2-24-16(23)14-5-3-12(4-6-14)11-25-17-21-20-15(22(17)18)13-7-9-19-10-8-13/h3-10H,2,11,18H2,1H3.
What are the key properties of ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 1179061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).