4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

C22H24N4O3S — CID 60611585

IUPAC4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
SMILESCCCCn1c(SCc2nc(-c3ccco3)oc2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O3S/c1-4-5-12-26-20(16-8-10-17(27-3)11-9-16)24-25-22(26)30-14-18-15(2)29-21(23-18)19-7-6-13-28-19/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyARHNSLKRFTUWSC-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.60
Rot. Bonds9

About 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole

4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (PubChem CID 60611585) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
PubChem CID60611585
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
SMILESCCCCn1c(SCc2nc(-c3ccco3)oc2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H24N4O3S/c1-4-5-12-26-20(16-8-10-17(27-3)11-9-16)24-25-22(26)30-14-18-15(2)29-21(23-18)19-7-6-13-28-19/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyARHNSLKRFTUWSC-UHFFFAOYSA-N
XLogP5.60
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 46386654
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 27908126
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588621
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848
2-(furan-2-yl)-5-methyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,3-oxazole
CID 60611530
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588491
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 37286084
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
CID 100625756
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 55306656
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole (CID 60611585) is 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is CCCCn1c(SCc2nc(-c3ccco3)oc2C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
The InChIKey is ARHNSLKRFTUWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-5-12-26-20(16-8-10-17(27-3)11-9-16)24-25-22(26)30-14-18-15(2)29-21(23-18)19-7-6-13-28-19/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole?
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole has a molecular weight of 424.53 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 60611585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).