1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H21N3O4S — CID 645043

IUPAC1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C19H21N3O4S/c1-4-9-22-18(17-6-5-10-26-17)20-21-19(22)27-12-15(23)14-11-13(24-2)7-8-16(14)25-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyLOCYCRDZJGPBQB-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.94
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 645043) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID645043
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1
InChIInChI=1S/C19H21N3O4S/c1-4-9-22-18(17-6-5-10-26-17)20-21-19(22)27-12-15(23)14-11-13(24-2)7-8-16(14)25-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyLOCYCRDZJGPBQB-UHFFFAOYSA-N
XLogP3.94
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 645043) is 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LOCYCRDZJGPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-9-22-18(17-6-5-10-26-17)20-21-19(22)27-12-15(23)14-11-13(24-2)7-8-16(14)25-3/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 645043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).