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

C14H16N4O3S — CID 2168969

IUPACmethyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-3-11-16-14(18-17-11)22-8-12(19)15-10-7-5-4-6-9(10)13(20)21-2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyOWQFQTJYNDPNSW-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.88
Rot. Bonds6

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

methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2168969) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2168969
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-3-11-16-14(18-17-11)22-8-12(19)15-10-7-5-4-6-9(10)13(20)21-2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyOWQFQTJYNDPNSW-UHFFFAOYSA-N
XLogP1.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2168969) is methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)n[nH]1.
What is the InChIKey of methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is OWQFQTJYNDPNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-11-16-14(18-17-11)22-8-12(19)15-10-7-5-4-6-9(10)13(20)21-2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 320.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2168969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).