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

C18H22N4O2S — CID 8940101

IUPAC3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nnc(SCc3cc(C)on3)n2CC(C)C)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)10-22-17(14-5-7-16(23-4)8-6-14)19-20-18(22)25-11-15-9-13(3)24-21-15/h5-9,12H,10-11H2,1-4H3
InChIKeyUODPUOHQCOJMMG-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.20
Rot. Bonds7

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

3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (PubChem CID 8940101) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
PubChem CID8940101
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nnc(SCc3cc(C)on3)n2CC(C)C)cc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)10-22-17(14-5-7-16(23-4)8-6-14)19-20-18(22)25-11-15-9-13(3)24-21-15/h5-9,12H,10-11H2,1-4H3
InChIKeyUODPUOHQCOJMMG-UHFFFAOYSA-N
XLogP4.20
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2611879
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7857596
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2611934
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
1-(4-cyclohexylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3927830
N-(4-chloro-2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2390815
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
[4-(2-methylpropyl)-5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905752

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (CID 8940101) is 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is COc1ccc(-c2nnc(SCc3cc(C)on3)n2CC(C)C)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is UODPUOHQCOJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(2)10-22-17(14-5-7-16(23-4)8-6-14)19-20-18(22)25-11-15-9-13(3)24-21-15/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 358.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 8940101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).