3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

C14H14N4OS — CID 39528699

IUPAC3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nccn3C)no2)c1
InChIInChI=1S/C14H14N4OS/c1-10-4-3-5-11(8-10)13-16-12(17-19-13)9-20-14-15-6-7-18(14)2/h3-8H,9H2,1-2H3
InChIKeyCECHHWKCVJAQDQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.07
Rot. Bonds4

About 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 39528699) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID39528699
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CSc3nccn3C)no2)c1
InChIInChI=1S/C14H14N4OS/c1-10-4-3-5-11(8-10)13-16-12(17-19-13)9-20-14-15-6-7-18(14)2/h3-8H,9H2,1-2H3
InChIKeyCECHHWKCVJAQDQ-UHFFFAOYSA-N
XLogP3.07
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10387366
3-[[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 10069433
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39530874
2-(4-methoxyphenyl)-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46435511
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
3-(furan-2-ylmethyl)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 46429084
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 39528699) is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(CSc3nccn3C)no2)c1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is CECHHWKCVJAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-10-4-3-5-11(8-10)13-16-12(17-19-13)9-20-14-15-6-7-18(14)2/h3-8H,9H2,1-2H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 286.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 39528699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).