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

C21H21N3O2S — CID 3169127

IUPAC2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-14-7-10-16(11-8-14)26-13-19-22-23-21(24(19)2)27-18-12-9-15-5-3-4-6-17(15)20(18)25/h3-8,10-11,18H,9,12-13H2,1-2H3
InChIKeyMGISCYPVPASPCC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.99
Rot. Bonds5

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

2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3169127) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3169127
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1
InChIInChI=1S/C21H21N3O2S/c1-14-7-10-16(11-8-14)26-13-19-22-23-21(24(19)2)27-18-12-9-15-5-3-4-6-17(15)20(18)25/h3-8,10-11,18H,9,12-13H2,1-2H3
InChIKeyMGISCYPVPASPCC-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one (CID 3169127) is 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MGISCYPVPASPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-7-10-16(11-8-14)26-13-19-22-23-21(24(19)2)27-18-12-9-15-5-3-4-6-17(15)20(18)25/h3-8,10-11,18H,9,12-13H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 379.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3169127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).