methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate

C18H17N3O3S — CID 71793587

IUPACmethyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)13-6-4-12(5-7-13)11-20-18(23)21(14-8-9-14)16(19-20)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3
InChIKeyCGRSPACBUFNBQT-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate

methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate (PubChem CID 71793587) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
PubChem CID71793587
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-17(22)13-6-4-12(5-7-13)11-20-18(23)21(14-8-9-14)16(19-20)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3
InChIKeyCGRSPACBUFNBQT-UHFFFAOYSA-N
XLogP2.94
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate (CID 71793587) is methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1.
What is the InChIKey of methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate?
The InChIKey is CGRSPACBUFNBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17(22)13-6-4-12(5-7-13)11-20-18(23)21(14-8-9-14)16(19-20)15-3-2-10-25-15/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate?
methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate is sourced from PubChem (CID 71793587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).