N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C10H16N6O — CID 60835909

IUPACN-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)NCCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C10H16N6O/c1-7(2)11-5-3-4-8-14-10(16-17-8)9-12-6-13-15-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyAEUKIMOWFCSDAM-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.79
Rot. Bonds6

About N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 60835909) has the molecular formula C10H16N6O and a molecular weight of 236.28 g/mol. Its IUPAC name is N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID60835909
Molecular FormulaC10H16N6O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC NameN-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)NCCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C10H16N6O/c1-7(2)11-5-3-4-8-14-10(16-17-8)9-12-6-13-15-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyAEUKIMOWFCSDAM-UHFFFAOYSA-N
XLogP0.79
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 60835909) is N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)NCCCc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is AEUKIMOWFCSDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O/c1-7(2)11-5-3-4-8-14-10(16-17-8)9-12-6-13-15-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,15).
What are the key properties of N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 236.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 60835909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).