1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol

C18H21N3O3S — CID 86908288

IUPAC1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESCCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccco1
InChIInChI=1S/C18H21N3O3S/c1-3-21-17(16-8-5-9-23-16)19-20-18(21)25-12-14(22)11-24-15-7-4-6-13(2)10-15/h4-10,14,22H,3,11-12H2,1-2H3
InChIKeyCFYJGYCBWRZSPK-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.40
Rot. Bonds8

About 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol

1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 86908288) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID86908288
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESCCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccco1
InChIInChI=1S/C18H21N3O3S/c1-3-21-17(16-8-5-9-23-16)19-20-18(21)25-12-14(22)11-24-15-7-4-6-13(2)10-15/h4-10,14,22H,3,11-12H2,1-2H3
InChIKeyCFYJGYCBWRZSPK-UHFFFAOYSA-N
XLogP3.40
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51222913
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776936
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 78661775
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 74710649
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466805
(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol (CID 86908288) is 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol is CCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccco1.
What is the InChIKey of 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is CFYJGYCBWRZSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-21-17(16-8-5-9-23-16)19-20-18(21)25-12-14(22)11-24-15-7-4-6-13(2)10-15/h4-10,14,22H,3,11-12H2,1-2H3.
What are the key properties of 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 359.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 86908288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).