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

C17H12ClN5OS — CID 8535952

IUPAC3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-19-14(24-23-16)10-25-17-20-15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,22)
InChIKeyKBMXVQDLTFMXCH-UHFFFAOYSA-N
MW369.84 g/mol
LogP4.47
Rot. Bonds5

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

3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 8535952) has the molecular formula C17H12ClN5OS and a molecular weight of 369.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID8535952
Molecular FormulaC17H12ClN5OS
Molecular Weight369.84 g/mol
Exact Mass369.05
IUPAC Name3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-19-14(24-23-16)10-25-17-20-15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,22)
InChIKeyKBMXVQDLTFMXCH-UHFFFAOYSA-N
XLogP4.47
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 34793737
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8738960
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 18144154
3-(2-methylphenyl)-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 90854396
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
5-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8731229
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2743357
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 8535952) is 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is Clc1ccc(-c2noc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is KBMXVQDLTFMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5OS/c18-13-8-6-12(7-9-13)16-19-14(24-23-16)10-25-17-20-15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,21,22).
What are the key properties of 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 369.84 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8535952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).