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

C20H18ClN5O2S — CID 87257973

IUPAC[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2ccc(OC)cc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H18ClN5O2S/c1-3-26-18(12-7-9-15(27-2)10-8-12)23-24-19(26)16(29)17-22-20(28-25-17)13-5-4-6-14(21)11-13/h4-11,16,29H,3H2,1-2H3
InChIKeyKNRYHQVRJMVSAY-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.70
Rot. Bonds6

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

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol (PubChem CID 87257973) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol
PubChem CID87257973
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol
SMILESCCn1c(-c2ccc(OC)cc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H18ClN5O2S/c1-3-26-18(12-7-9-15(27-2)10-8-12)23-24-19(26)16(29)17-22-20(28-25-17)13-5-4-6-14(21)11-13/h4-11,16,29H,3H2,1-2H3
InChIKeyKNRYHQVRJMVSAY-UHFFFAOYSA-N
XLogP4.70
TPSA78.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol?
The IUPAC name of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol (CID 87257973) is [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol.
What is the SMILES notation for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol?
The canonical SMILES for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol is CCn1c(-c2ccc(OC)cc2)nnc1C(S)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol?
The InChIKey is KNRYHQVRJMVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-3-26-18(12-7-9-15(27-2)10-8-12)23-24-19(26)16(29)17-22-20(28-25-17)13-5-4-6-14(21)11-13/h4-11,16,29H,3H2,1-2H3.
What are the key properties of [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol?
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol has a molecular weight of 427.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol is sourced from PubChem (CID 87257973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).