propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H19N3O3S — CID 1071675

IUPACpropan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O3S/c1-13(2)24-16(22)12-25-18-20-19-17(14-7-4-3-5-8-14)21(18)11-15-9-6-10-23-15/h3-10,13H,11-12H2,1-2H3
InChIKeyQRUCEKWJECFTOL-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.63
Rot. Bonds7

About propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1071675) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1071675
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namepropan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O3S/c1-13(2)24-16(22)12-25-18-20-19-17(14-7-4-3-5-8-14)21(18)11-15-9-6-10-23-15/h3-10,13H,11-12H2,1-2H3
InChIKeyQRUCEKWJECFTOL-UHFFFAOYSA-N
XLogP3.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1071675) is propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QRUCEKWJECFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13(2)24-16(22)12-25-18-20-19-17(14-7-4-3-5-8-14)21(18)11-15-9-6-10-23-15/h3-10,13H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 357.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).