[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol

C15H13N5O2S3 — CID 87258141

IUPAC[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCOc1cscc1-c1nc(C(S)c2nnc(-c3cccs3)n2C)no1
InChIInChI=1S/C15H13N5O2S3/c1-20-13(10-4-3-5-25-10)17-18-14(20)11(23)12-16-15(22-19-12)8-6-24-7-9(8)21-2/h3-7,11,23H,1-2H3
InChIKeyNOQNPYRNBXJMPU-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.68
Rot. Bonds5

About [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol

[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (PubChem CID 87258141) has the molecular formula C15H13N5O2S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.

Molecular Properties

Compound Name[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
PubChem CID87258141
Molecular FormulaC15H13N5O2S3
Molecular Weight391.50 g/mol
Exact Mass391.02
IUPAC Name[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol
SMILESCOc1cscc1-c1nc(C(S)c2nnc(-c3cccs3)n2C)no1
InChIInChI=1S/C15H13N5O2S3/c1-20-13(10-4-3-5-25-10)17-18-14(20)11(23)12-16-15(22-19-12)8-6-24-7-9(8)21-2/h3-7,11,23H,1-2H3
InChIKeyNOQNPYRNBXJMPU-UHFFFAOYSA-N
XLogP3.68
TPSA78.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The IUPAC name of [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol (CID 87258141) is [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol.
What is the SMILES notation for [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The canonical SMILES for [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is COc1cscc1-c1nc(C(S)c2nnc(-c3cccs3)n2C)no1.
What is the InChIKey of [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
The InChIKey is NOQNPYRNBXJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S3/c1-20-13(10-4-3-5-25-10)17-18-14(20)11(23)12-16-15(22-19-12)8-6-24-7-9(8)21-2/h3-7,11,23H,1-2H3.
What are the key properties of [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol?
[5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol has a molecular weight of 391.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxythiophen-3-yl)-1,2,4-oxadiazol-3-yl]-(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanethiol is sourced from PubChem (CID 87258141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).