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

C19H16ClN5OS — CID 18199263

IUPAC2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C(C)Sc3nncn3-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C19H16ClN5OS/c1-12-5-3-6-14(9-12)18-23-22-17(26-18)13(2)27-19-24-21-11-25(19)16-8-4-7-15(20)10-16/h3-11,13H,1-2H3
InChIKeyQMCNKLJCDAUUFY-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.13
Rot. Bonds5

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

2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 18199263) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID18199263
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C(C)Sc3nncn3-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C19H16ClN5OS/c1-12-5-3-6-14(9-12)18-23-22-17(26-18)13(2)27-19-24-21-11-25(19)16-8-4-7-15(20)10-16/h3-11,13H,1-2H3
InChIKeyQMCNKLJCDAUUFY-UHFFFAOYSA-N
XLogP5.13
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
2-(3-chlorophenyl)-5-[(1S)-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 40815082
2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43037199
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-(3-methylphenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9345000
2-(3-chlorophenyl)-5-[(1R)-1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 8799663
4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 27348840
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(3-methylphenyl)-5-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41137680
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 18199263) is 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(C(C)Sc3nncn3-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is QMCNKLJCDAUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-12-5-3-6-14(9-12)18-23-22-17(26-18)13(2)27-19-24-21-11-25(19)16-8-4-7-15(20)10-16/h3-11,13H,1-2H3.
What are the key properties of 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 397.89 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 18199263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).