(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine

C17H24N4O — CID 97231455

IUPAC(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine
SMILESC[C@@H](N[C@H](Cn1cncn1)c1ccccc1)C1CCOCC1
InChIInChI=1S/C17H24N4O/c1-14(15-7-9-22-10-8-15)20-17(11-21-13-18-12-19-21)16-5-3-2-4-6-16/h2-6,12-15,17,20H,7-11H2,1H3/t14-,17-/m1/s1
InChIKeyLLNBRBWJESFYPE-RHSMWYFYSA-N
MW300.41 g/mol
LogP2.42
Rot. Bonds6

About (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine

(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine (PubChem CID 97231455) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine
PubChem CID97231455
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine
SMILESC[C@@H](N[C@H](Cn1cncn1)c1ccccc1)C1CCOCC1
InChIInChI=1S/C17H24N4O/c1-14(15-7-9-22-10-8-15)20-17(11-21-13-18-12-19-21)16-5-3-2-4-6-16/h2-6,12-15,17,20H,7-11H2,1H3/t14-,17-/m1/s1
InChIKeyLLNBRBWJESFYPE-RHSMWYFYSA-N
XLogP2.42
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine (CID 97231455) is (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine is C[C@@H](N[C@H](Cn1cncn1)c1ccccc1)C1CCOCC1.
What is the InChIKey of (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine?
The InChIKey is LLNBRBWJESFYPE-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14(15-7-9-22-10-8-15)20-17(11-21-13-18-12-19-21)16-5-3-2-4-6-16/h2-6,12-15,17,20H,7-11H2,1H3/t14-,17-/m1/s1.
What are the key properties of (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine?
(1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine has a molecular weight of 300.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-(oxan-4-yl)ethyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 97231455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).