methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate

C18H19N5O3S — CID 86777534

IUPACmethyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)no1
InChIInChI=1S/C18H19N5O3S/c1-25-16(24)10-9-15-19-14(22-26-15)11-27-18-20-17(12-7-8-12)23(21-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyDKJDBKHDHMNLEU-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.93
Rot. Bonds8

About methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate

methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 86777534) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID86777534
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Namemethyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)no1
InChIInChI=1S/C18H19N5O3S/c1-25-16(24)10-9-15-19-14(22-26-15)11-27-18-20-17(12-7-8-12)23(21-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyDKJDBKHDHMNLEU-UHFFFAOYSA-N
XLogP2.93
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 86777534) is methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate is COC(=O)CCc1nc(CSc2nc(C3CC3)n(-c3ccccc3)n2)no1.
What is the InChIKey of methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is DKJDBKHDHMNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-25-16(24)10-9-15-19-14(22-26-15)11-27-18-20-17(12-7-8-12)23(21-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate?
methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 385.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 86777534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).