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

C18H17N5O3S — CID 1145657

IUPACethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-26-17(25)13-5-7-14(8-6-13)21-16(24)11-27-18-22-20-12-23(18)15-4-3-9-19-10-15/h3-10,12H,2,11H2,1H3,(H,21,24)
InChIKeyTWWPSELHVMFBRB-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.57
Rot. Bonds7

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

ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1145657) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1145657
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Nameethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-26-17(25)13-5-7-14(8-6-13)21-16(24)11-27-18-22-20-12-23(18)15-4-3-9-19-10-15/h3-10,12H,2,11H2,1H3,(H,21,24)
InChIKeyTWWPSELHVMFBRB-UHFFFAOYSA-N
XLogP2.57
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1145657) is ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is TWWPSELHVMFBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-2-26-17(25)13-5-7-14(8-6-13)21-16(24)11-27-18-22-20-12-23(18)15-4-3-9-19-10-15/h3-10,12H,2,11H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1145657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).