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

C9H12N6OS — CID 55206590

IUPAC[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2ncon2)n1C1CC1
InChIInChI=1S/C9H12N6OS/c10-3-8-12-13-9(15(8)6-1-2-6)17-4-7-11-5-16-14-7/h5-6H,1-4,10H2
InChIKeyQASFNWFDHFMXTF-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.75
Rot. Bonds5

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

[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 55206590) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID55206590
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2ncon2)n1C1CC1
InChIInChI=1S/C9H12N6OS/c10-3-8-12-13-9(15(8)6-1-2-6)17-4-7-11-5-16-14-7/h5-6H,1-4,10H2
InChIKeyQASFNWFDHFMXTF-UHFFFAOYSA-N
XLogP0.75
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 55206590) is [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCc2ncon2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QASFNWFDHFMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c10-3-8-12-13-9(15(8)6-1-2-6)17-4-7-11-5-16-14-7/h5-6H,1-4,10H2.
What are the key properties of [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55206590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).