5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C17H16ClN7OS — CID 67070733

IUPAC5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1-c1cn(C)cn1
InChIInChI=1S/C17H16ClN7OS/c1-3-25-15(13-8-24(2)10-19-13)21-22-17(25)27-9-14-20-16(26-23-14)11-5-4-6-12(18)7-11/h4-8,10H,3,9H2,1-2H3
InChIKeySVYVUZLILFSIKY-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.69
Rot. Bonds6

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

5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070733) has the molecular formula C17H16ClN7OS and a molecular weight of 401.88 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070733
Molecular FormulaC17H16ClN7OS
Molecular Weight401.88 g/mol
Exact Mass401.08
IUPAC Name5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1-c1cn(C)cn1
InChIInChI=1S/C17H16ClN7OS/c1-3-25-15(13-8-24(2)10-19-13)21-22-17(25)27-9-14-20-16(26-23-14)11-5-4-6-12(18)7-11/h4-8,10H,3,9H2,1-2H3
InChIKeySVYVUZLILFSIKY-UHFFFAOYSA-N
XLogP3.69
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070580
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 90710045
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
5-(3-methylphenyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 10248145
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
5-(3-chlorophenyl)-3-[1-[[4-ethyl-5-(5-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 67070654
5-(3-methylphenyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 39528755
4-methyl-5-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 61468888
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 39528699
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 112777063

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 67070733) is 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1-c1cn(C)cn1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is SVYVUZLILFSIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7OS/c1-3-25-15(13-8-24(2)10-19-13)21-22-17(25)27-9-14-20-16(26-23-14)11-5-4-6-12(18)7-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 401.88 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).