5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione

C15H10F3N3OS — CID 88612004

IUPAC5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(F)c(F)cc(Nc2ccccc2-c2n[nH]c(=S)o2)c1F
InChIInChI=1S/C15H10F3N3OS/c1-7-12(17)9(16)6-11(13(7)18)19-10-5-3-2-4-8(10)14-20-21-15(23)22-14/h2-6,19H,1H3,(H,21,23)
InChIKeyHZARCBRRANZXJR-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.87
Rot. Bonds3

About 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 88612004) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID88612004
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(F)c(F)cc(Nc2ccccc2-c2n[nH]c(=S)o2)c1F
InChIInChI=1S/C15H10F3N3OS/c1-7-12(17)9(16)6-11(13(7)18)19-10-5-3-2-4-8(10)14-20-21-15(23)22-14/h2-6,19H,1H3,(H,21,23)
InChIKeyHZARCBRRANZXJR-UHFFFAOYSA-N
XLogP4.87
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(p-Tolyl)-3-[3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
CID 745324
5-[2-(2,3-Dimethyl-phenylamino)-phenyl]-[1,3,4]oxadiazole-2-thiol
CID 9796248
5-[2-(3-Trifluoromethyl-phenylamino)-phenyl]-[1,3,4]oxadiazole-2-thiol
CID 14951343
5-[4-[2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)anilino]phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 46934678
5-[2-[(2,3-dimethylphenyl)amino]phenyl]-1,3,4-oxadiazol-2(3H)-one
CID 14951342
5-[3,4-Difluoro-2-(4-iodo-2-methyl-phenylamino)-phenyl]-[1,3,4]oxadiazole-2-thiol
CID 9803544
5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 18614480
5-[4-fluoro-2-(4-iodo-2-methylanilino)-5-nitrophenyl]-3H-1,3,4-oxadiazole-2-thione
CID 18614482
5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 18614497
5-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 18614565
5-[3,4,5-trifluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 18614614
5-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 18614634

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 88612004) is 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is Cc1c(F)c(F)cc(Nc2ccccc2-c2n[nH]c(=S)o2)c1F.
What is the InChIKey of 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HZARCBRRANZXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c1-7-12(17)9(16)6-11(13(7)18)19-10-5-3-2-4-8(10)14-20-21-15(23)22-14/h2-6,19H,1H3,(H,21,23).
What are the key properties of 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 337.33 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4,5-trifluoro-3-methylanilino)phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 88612004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).