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

C19H18N4O3S — CID 1156898

IUPACmethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13-21-22-19(23(13)16-6-4-3-5-7-16)27-12-17(24)20-15-10-8-14(9-11-15)18(25)26-2/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyZZXRSQNBCFFVJK-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.09
Rot. Bonds6

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

methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1156898) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1156898
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13-21-22-19(23(13)16-6-4-3-5-7-16)27-12-17(24)20-15-10-8-14(9-11-15)18(25)26-2/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyZZXRSQNBCFFVJK-UHFFFAOYSA-N
XLogP3.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1156898) is methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZZXRSQNBCFFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13-21-22-19(23(13)16-6-4-3-5-7-16)27-12-17(24)20-15-10-8-14(9-11-15)18(25)26-2/h3-11H,12H2,1-2H3,(H,20,24).
What are the key properties of methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 382.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).