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

C16H18N4OS — CID 56819743

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
SMILESCCc1ccc(-c2nc(SCc3nc(C)c(C)o3)n[nH]2)cc1
InChIInChI=1S/C16H18N4OS/c1-4-12-5-7-13(8-6-12)15-18-16(20-19-15)22-9-14-17-10(2)11(3)21-14/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMBNBTTXORIGZLX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.93
Rot. Bonds5

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

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 56819743) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
PubChem CID56819743
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
SMILESCCc1ccc(-c2nc(SCc3nc(C)c(C)o3)n[nH]2)cc1
InChIInChI=1S/C16H18N4OS/c1-4-12-5-7-13(8-6-12)15-18-16(20-19-15)22-9-14-17-10(2)11(3)21-14/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMBNBTTXORIGZLX-UHFFFAOYSA-N
XLogP3.93
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 56805584
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 8884948
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 17451835
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 8536427
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7537985
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 7538378

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole (CID 56819743) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole is CCc1ccc(-c2nc(SCc3nc(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]-4,5-dimethyl-1,3-oxazole?
The InChIKey is MBNBTTXORIGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-12-5-7-13(8-6-12)15-18-16(20-19-15)22-9-14-17-10(2)11(3)21-14/h5-8H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 314.41 g/mol, XLogP of 3.93, 5 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]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 56819743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).