[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol

C24H25N3O5S — CID 146572306

IUPAC[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
SMILESCOc1cccc(OC)c1-n1c(SCc2ccc(C(O)OC)cc2)nnc1-c1ccc(C)o1
InChIInChI=1S/C24H25N3O5S/c1-15-8-13-20(32-15)22-25-26-24(27(22)21-18(29-2)6-5-7-19(21)30-3)33-14-16-9-11-17(12-10-16)23(28)31-4/h5-13,23,28H,14H2,1-4H3
InChIKeyRZAUOKNOMFRZHL-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.78
Rot. Bonds9

About [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol

[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol (PubChem CID 146572306) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol.

Molecular Properties

Compound Name[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
PubChem CID146572306
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
SMILESCOc1cccc(OC)c1-n1c(SCc2ccc(C(O)OC)cc2)nnc1-c1ccc(C)o1
InChIInChI=1S/C24H25N3O5S/c1-15-8-13-20(32-15)22-25-26-24(27(22)21-18(29-2)6-5-7-19(21)30-3)33-14-16-9-11-17(12-10-16)23(28)31-4/h5-13,23,28H,14H2,1-4H3
InChIKeyRZAUOKNOMFRZHL-UHFFFAOYSA-N
XLogP4.78
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
CID 134542777
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054
(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
CID 135340253
[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methoxy]acetate
CID 135341188
ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
CID 135340256
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;5-fluoro-2-(2-methylpropyl)pyrimidine;methanol;molecular hydrogen
CID 142359372
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
CID 135341194
ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
CID 140919068
N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 135340220
4-(2,6-dimethoxyphenyl)-N-(1-imidazo[1,2-a]pyridin-5-ylpropan-2-ylsulfanyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-amine
CID 142359115
(1R,2R)-1-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
CID 142359360
2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
CID 135340223

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol?
The IUPAC name of [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol (CID 146572306) is [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol.
What is the SMILES notation for [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol?
The canonical SMILES for [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol is COc1cccc(OC)c1-n1c(SCc2ccc(C(O)OC)cc2)nnc1-c1ccc(C)o1.
What is the InChIKey of [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol?
The InChIKey is RZAUOKNOMFRZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-15-8-13-20(32-15)22-25-26-24(27(22)21-18(29-2)6-5-7-19(21)30-3)33-14-16-9-11-17(12-10-16)23(28)31-4/h5-13,23,28H,14H2,1-4H3.
What are the key properties of [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol?
[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol has a molecular weight of 467.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol is sourced from PubChem (CID 146572306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).