2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole

C17H20N4OS — CID 56805584

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
SMILESCCc1ccc(-c2nc(SCc3ncc(C(C)C)o3)n[nH]2)cc1
InChIInChI=1S/C17H20N4OS/c1-4-12-5-7-13(8-6-12)16-19-17(21-20-16)23-10-15-18-9-14(22-15)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKeyACNCROXZRCBRCP-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.44
Rot. Bonds6

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole (PubChem CID 56805584) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
PubChem CID56805584
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
SMILESCCc1ccc(-c2nc(SCc3ncc(C(C)C)o3)n[nH]2)cc1
InChIInChI=1S/C17H20N4OS/c1-4-12-5-7-13(8-6-12)16-19-17(21-20-16)23-10-15-18-9-14(22-15)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
InChIKeyACNCROXZRCBRCP-UHFFFAOYSA-N
XLogP4.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole with MolForge

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 56819743
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 71876297
5-(4-ethylphenyl)-3-(2-methyl-3-methylsulfonylpropyl)sulfanyl-1H-1,2,4-triazole
CID 84586880
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 17451835
3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 8884948
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668209

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole (CID 56805584) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole is CCc1ccc(-c2nc(SCc3ncc(C(C)C)o3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole?
The InChIKey is ACNCROXZRCBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-4-12-5-7-13(8-6-12)16-19-17(21-20-16)23-10-15-18-9-14(22-15)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole has a molecular weight of 328.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 56805584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).