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

C18H25N3O2S — CID 665195

IUPAC1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C18H25N3O2S/c1-6-21-16(11-23-14-9-7-13(2)8-10-14)19-20-17(21)24-12-15(22)18(3,4)5/h7-10H,6,11-12H2,1-5H3
InChIKeyIBCXAFNJODPXKE-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.89
Rot. Bonds7

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

1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 665195) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID665195
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C18H25N3O2S/c1-6-21-16(11-23-14-9-7-13(2)8-10-14)19-20-17(21)24-12-15(22)18(3,4)5/h7-10H,6,11-12H2,1-5H3
InChIKeyIBCXAFNJODPXKE-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.89
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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 665195) is 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C.
What is the InChIKey of 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is IBCXAFNJODPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-6-21-16(11-23-14-9-7-13(2)8-10-14)19-20-17(21)24-12-15(22)18(3,4)5/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 347.48 g/mol, XLogP of 3.89, 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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 665195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).