[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol

C19H14ClF2N5OS — CID 87257951

IUPAC[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2cc(F)ccc2F)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF2N5OS/c1-2-27-17(13-9-12(21)6-7-14(13)22)24-25-18(27)15(29)16-23-19(28-26-16)10-4-3-5-11(20)8-10/h3-9,15,29H,2H2,1H3
InChIKeyHEHDBWFHJWQJIQ-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.97
Rot. Bonds5

About [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87257951) has the molecular formula C19H14ClF2N5OS and a molecular weight of 433.87 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
PubChem CID87257951
Molecular FormulaC19H14ClF2N5OS
Molecular Weight433.87 g/mol
Exact Mass433.06
IUPAC Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2cc(F)ccc2F)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H14ClF2N5OS/c1-2-27-17(13-9-12(21)6-7-14(13)22)24-25-18(27)15(29)16-23-19(28-26-16)10-4-3-5-11(20)8-10/h3-9,15,29H,2H2,1H3
InChIKeyHEHDBWFHJWQJIQ-UHFFFAOYSA-N
XLogP4.97
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?
The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol (CID 87257951) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol.
What is the SMILES notation for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?
The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol is CCn1c(-c2cc(F)ccc2F)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?
The InChIKey is HEHDBWFHJWQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5OS/c1-2-27-17(13-9-12(21)6-7-14(13)22)24-25-18(27)15(29)16-23-19(28-26-16)10-4-3-5-11(20)8-10/h3-9,15,29H,2H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol?
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 433.87 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87257951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).