1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C17H23N3O2S — CID 665102

IUPAC1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C17H23N3O2S/c1-5-20-15(11-22-13-9-7-6-8-10-13)18-19-16(20)23-12-14(21)17(2,3)4/h6-10H,5,11-12H2,1-4H3
InChIKeySKZDAZGYRXDUAH-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.58
Rot. Bonds7

About 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 665102) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID665102
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C17H23N3O2S/c1-5-20-15(11-22-13-9-7-6-8-10-13)18-19-16(20)23-12-14(21)17(2,3)4/h6-10H,5,11-12H2,1-4H3
InChIKeySKZDAZGYRXDUAH-UHFFFAOYSA-N
XLogP3.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 665102) is 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is CCn1c(COc2ccccc2)nnc1SCC(=O)C(C)(C)C.
What is the InChIKey of 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is SKZDAZGYRXDUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-5-20-15(11-22-13-9-7-6-8-10-13)18-19-16(20)23-12-14(21)17(2,3)4/h6-10H,5,11-12H2,1-4H3.
What are the key properties of 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 333.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 665102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).