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

C20H18BrN3O2S — CID 3169142

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCn1c(COc2ccc(Br)cc2)nnc1SC1CCc2ccccc2C1=O
InChIInChI=1S/C20H18BrN3O2S/c1-24-18(12-26-15-9-7-14(21)8-10-15)22-23-20(24)27-17-11-6-13-4-2-3-5-16(13)19(17)25/h2-5,7-10,17H,6,11-12H2,1H3
InChIKeySXMBBQDXEBWILX-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.45
Rot. Bonds5

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

2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3169142) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3169142
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCn1c(COc2ccc(Br)cc2)nnc1SC1CCc2ccccc2C1=O
InChIInChI=1S/C20H18BrN3O2S/c1-24-18(12-26-15-9-7-14(21)8-10-15)22-23-20(24)27-17-11-6-13-4-2-3-5-16(13)19(17)25/h2-5,7-10,17H,6,11-12H2,1H3
InChIKeySXMBBQDXEBWILX-UHFFFAOYSA-N
XLogP4.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (CID 3169142) is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is Cn1c(COc2ccc(Br)cc2)nnc1SC1CCc2ccccc2C1=O.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SXMBBQDXEBWILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-24-18(12-26-15-9-7-14(21)8-10-15)22-23-20(24)27-17-11-6-13-4-2-3-5-16(13)19(17)25/h2-5,7-10,17H,6,11-12H2,1H3.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 444.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3169142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).