[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C11H16N6OS — CID 55204681

IUPAC[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCc1nc(CSc2nnc(CN)n2C2CC2)no1
InChIInChI=1S/C11H16N6OS/c1-2-10-13-8(16-18-10)6-19-11-15-14-9(5-12)17(11)7-3-4-7/h7H,2-6,12H2,1H3
InChIKeyWTZRMKLIYAKNIQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.31
Rot. Bonds6

About [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 55204681) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID55204681
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCc1nc(CSc2nnc(CN)n2C2CC2)no1
InChIInChI=1S/C11H16N6OS/c1-2-10-13-8(16-18-10)6-19-11-15-14-9(5-12)17(11)7-3-4-7/h7H,2-6,12H2,1H3
InChIKeyWTZRMKLIYAKNIQ-UHFFFAOYSA-N
XLogP1.31
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 55204681) is [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCc1nc(CSc2nnc(CN)n2C2CC2)no1.
What is the InChIKey of [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WTZRMKLIYAKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-2-10-13-8(16-18-10)6-19-11-15-14-9(5-12)17(11)7-3-4-7/h7H,2-6,12H2,1H3.
What are the key properties of [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 280.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55204681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).