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

C11H18N6O — CID 63347673

IUPACN-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCCNC(CC)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H18N6O/c1-3-5-12-8(4-2)6-9-15-11(17-18-9)10-13-7-14-16-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyVRGVWNHCHJNIQA-UHFFFAOYSA-N
MW250.31 g/mol
LogP1.18
Rot. Bonds7

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

N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63347673) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63347673
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC NameN-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCCNC(CC)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H18N6O/c1-3-5-12-8(4-2)6-9-15-11(17-18-9)10-13-7-14-16-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyVRGVWNHCHJNIQA-UHFFFAOYSA-N
XLogP1.18
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63347673) is N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCCNC(CC)Cc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is VRGVWNHCHJNIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-3-5-12-8(4-2)6-9-15-11(17-18-9)10-13-7-14-16-10/h7-8,12H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 250.31 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63347673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).