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

C17H15N5O3S — CID 1163944

IUPACmethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIInChI=1S/C17H15N5O3S/c1-25-16(24)12-4-6-13(7-5-12)20-15(23)10-26-17-21-19-11-22(17)14-3-2-8-18-9-14/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyCOICYIZHDQPKSF-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.18
Rot. Bonds6

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

methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1163944) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1163944
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Namemethyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIInChI=1S/C17H15N5O3S/c1-25-16(24)12-4-6-13(7-5-12)20-15(23)10-26-17-21-19-11-22(17)14-3-2-8-18-9-14/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyCOICYIZHDQPKSF-UHFFFAOYSA-N
XLogP2.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1163944) is methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is COICYIZHDQPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-25-16(24)12-4-6-13(7-5-12)20-15(23)10-26-17-21-19-11-22(17)14-3-2-8-18-9-14/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 369.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1163944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).