3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C16H18N4O2S — CID 2459923

IUPAC3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1ccc(OCc2nc(SCc3c(C)noc3C)n[nH]2)cc1
InChIInChI=1S/C16H18N4O2S/c1-10-4-6-13(7-5-10)21-8-15-17-16(19-18-15)23-9-14-11(2)20-22-12(14)3/h4-7H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyYQIJBAWGRCGMOE-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.59
Rot. Bonds6

About 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 2459923) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID2459923
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1ccc(OCc2nc(SCc3c(C)noc3C)n[nH]2)cc1
InChIInChI=1S/C16H18N4O2S/c1-10-4-6-13(7-5-10)21-8-15-17-16(19-18-15)23-9-14-11(2)20-22-12(14)3/h4-7H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyYQIJBAWGRCGMOE-UHFFFAOYSA-N
XLogP3.59
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 2459923) is 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Cc1ccc(OCc2nc(SCc3c(C)noc3C)n[nH]2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is YQIJBAWGRCGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-4-6-13(7-5-10)21-8-15-17-16(19-18-15)23-9-14-11(2)20-22-12(14)3/h4-7H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 330.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 2459923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).