3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

C18H23N3O2S — CID 665148

IUPAC3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C18H23N3O2S/c1-5-11-21-16(12-23-14-9-7-6-8-10-14)19-20-17(21)24-13-15(22)18(2,3)4/h5-10H,1,11-13H2,2-4H3
InChIKeySYEPVLNXRVXGNS-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.75
Rot. Bonds8

About 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (PubChem CID 665148) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
PubChem CID665148
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C18H23N3O2S/c1-5-11-21-16(12-23-14-9-7-6-8-10-14)19-20-17(21)24-13-15(22)18(2,3)4/h5-10H,1,11-13H2,2-4H3
InChIKeySYEPVLNXRVXGNS-UHFFFAOYSA-N
XLogP3.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one (CID 665148) is 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is C=CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
The InChIKey is SYEPVLNXRVXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-11-21-16(12-23-14-9-7-6-8-10-14)19-20-17(21)24-13-15(22)18(2,3)4/h5-10H,1,11-13H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one?
3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one has a molecular weight of 345.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 665148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).