5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

C16H21N7O — CID 137334537

IUPAC5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCCn1cnnc1CCNc1nnc([C@H](N)Cc2ccccc2)o1
InChIInChI=1S/C16H21N7O/c1-2-23-11-19-20-14(23)8-9-18-16-22-21-15(24-16)13(17)10-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,17H2,1H3,(H,18,22)/t13-/m1/s1
InChIKeyNQBXBWSDPGJLMZ-CYBMUJFWSA-N
MW327.39 g/mol
LogP1.58
Rot. Bonds8

About 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 137334537) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID137334537
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCCn1cnnc1CCNc1nnc([C@H](N)Cc2ccccc2)o1
InChIInChI=1S/C16H21N7O/c1-2-23-11-19-20-14(23)8-9-18-16-22-21-15(24-16)13(17)10-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,17H2,1H3,(H,18,22)/t13-/m1/s1
InChIKeyNQBXBWSDPGJLMZ-CYBMUJFWSA-N
XLogP1.58
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine (CID 137334537) is 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine is CCn1cnnc1CCNc1nnc([C@H](N)Cc2ccccc2)o1.
What is the InChIKey of 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is NQBXBWSDPGJLMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N7O/c1-2-23-11-19-20-14(23)8-9-18-16-22-21-15(24-16)13(17)10-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,17H2,1H3,(H,18,22)/t13-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine?
5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 327.39 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-2-phenylethyl]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 137334537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).