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

C18H15ClN6OS — CID 174615200

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2ccncc2)nnc1C(S)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H15ClN6OS/c1-2-25-16(11-6-8-20-9-7-11)22-23-17(25)14(27)18-21-15(24-26-18)12-4-3-5-13(19)10-12/h3-10,14,27H,2H2,1H3
InChIKeyADIAIRMRHFYTPC-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.08
Rot. Bonds5

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

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol (PubChem CID 174615200) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol
PubChem CID174615200
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCCn1c(-c2ccncc2)nnc1C(S)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H15ClN6OS/c1-2-25-16(11-6-8-20-9-7-11)22-23-17(25)14(27)18-21-15(24-26-18)12-4-3-5-13(19)10-12/h3-10,14,27H,2H2,1H3
InChIKeyADIAIRMRHFYTPC-UHFFFAOYSA-N
XLogP4.08
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258111
[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
CID 87258071
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methanethiol
CID 87257973
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)methanethiol
CID 87257987
3-(3-chlorophenyl)-5-[2-(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propyl]-1,2,4-oxadiazole
CID 67070932
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258041
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[4-ethyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]methanethiol
CID 87258114
(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-[5-(4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanethiol
CID 174599739
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947822
3-(3-chlorophenyl)-5-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2,4-oxadiazole
CID 91616542
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol (CID 174615200) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol is CCn1c(-c2ccncc2)nnc1C(S)c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol?
The InChIKey is ADIAIRMRHFYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-2-25-16(11-6-8-20-9-7-11)22-23-17(25)14(27)18-21-15(24-26-18)12-4-3-5-13(19)10-12/h3-10,14,27H,2H2,1H3.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol has a molecular weight of 398.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methanethiol is sourced from PubChem (CID 174615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).