2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone

C22H19N3O3S — CID 38834289

IUPAC2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1C
InChIInChI=1S/C22H19N3O3S/c1-15-19(12-13-27-15)21-23-24-22(25(21)2)29-14-20(26)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyFNMGJHKEPSLWQB-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.15
Rot. Bonds7

About 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone (PubChem CID 38834289) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
PubChem CID38834289
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1C
InChIInChI=1S/C22H19N3O3S/c1-15-19(12-13-27-15)21-23-24-22(25(21)2)29-14-20(26)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyFNMGJHKEPSLWQB-UHFFFAOYSA-N
XLogP5.15
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817532
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4801813
methyl 4-[2,5-dimethyl-3-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4817343
N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807267

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The IUPAC name of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone (CID 38834289) is 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone is Cc1occc1-c1nnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The InChIKey is FNMGJHKEPSLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-19(12-13-27-15)21-23-24-22(25(21)2)29-14-20(26)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone?
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone has a molecular weight of 405.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)ethanone is sourced from PubChem (CID 38834289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).