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

C18H16N4O3S — CID 5126609

IUPACmethyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-17(24)13-7-9-14(10-8-13)19-15(23)11-26-18-20-16(21-22-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyPVHOOAFMIHBYAM-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.99
Rot. Bonds6

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

methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 5126609) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID5126609
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Namemethyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O3S/c1-25-17(24)13-7-9-14(10-8-13)19-15(23)11-26-18-20-16(21-22-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyPVHOOAFMIHBYAM-UHFFFAOYSA-N
XLogP2.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 5126609) is methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is PVHOOAFMIHBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-17(24)13-7-9-14(10-8-13)19-15(23)11-26-18-20-16(21-22-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 368.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5126609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).