2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

C9H14N6OS — CID 65298973

IUPAC2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nonc1CSc1nnc(C)n1CCN
InChIInChI=1S/C9H14N6OS/c1-6-8(14-16-13-6)5-17-9-12-11-7(2)15(9)4-3-10/h3-5,10H2,1-2H3
InChIKeyUPIWFZBNNVEKPP-UHFFFAOYSA-N
MW254.32 g/mol
LogP0.53
Rot. Bonds5

About 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65298973) has the molecular formula C9H14N6OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
PubChem CID65298973
Molecular FormulaC9H14N6OS
Molecular Weight254.32 g/mol
Exact Mass254.09
IUPAC Name2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nonc1CSc1nnc(C)n1CCN
InChIInChI=1S/C9H14N6OS/c1-6-8(14-16-13-6)5-17-9-12-11-7(2)15(9)4-3-10/h3-5,10H2,1-2H3
InChIKeyUPIWFZBNNVEKPP-UHFFFAOYSA-N
XLogP0.53
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine (CID 65298973) is 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is Cc1nonc1CSc1nnc(C)n1CCN.
What is the InChIKey of 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is UPIWFZBNNVEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS/c1-6-8(14-16-13-6)5-17-9-12-11-7(2)15(9)4-3-10/h3-5,10H2,1-2H3.
What are the key properties of 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 254.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65298973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).