2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one

C21H20ClN3O2S — CID 3168536

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SC1CCc2ccccc2C1=O
InChIInChI=1S/C21H20ClN3O2S/c1-2-25-19(13-27-16-10-8-15(22)9-11-16)23-24-21(25)28-18-12-7-14-5-3-4-6-17(14)20(18)26/h3-6,8-11,18H,2,7,12-13H2,1H3
InChIKeyKNRDFPKLWOKZGA-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.82
Rot. Bonds6

About 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3168536) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3168536
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SC1CCc2ccccc2C1=O
InChIInChI=1S/C21H20ClN3O2S/c1-2-25-19(13-27-16-10-8-15(22)9-11-16)23-24-21(25)28-18-12-7-14-5-3-4-6-17(14)20(18)26/h3-6,8-11,18H,2,7,12-13H2,1H3
InChIKeyKNRDFPKLWOKZGA-UHFFFAOYSA-N
XLogP4.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (CID 3168536) is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is CCn1c(COc2ccc(Cl)cc2)nnc1SC1CCc2ccccc2C1=O.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KNRDFPKLWOKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-2-25-19(13-27-16-10-8-15(22)9-11-16)23-24-21(25)28-18-12-7-14-5-3-4-6-17(14)20(18)26/h3-6,8-11,18H,2,7,12-13H2,1H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 413.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).