(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine

C12H16N4 — CID 94554781

IUPAC(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCCC[C@@H](N)c1nncn1-c1ccccc1
InChIInChI=1S/C12H16N4/c1-2-6-11(13)12-15-14-9-16(12)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6,13H2,1H3/t11-/m1/s1
InChIKeyRPPLSAYRISYXBY-LLVKDONJSA-N
MW216.29 g/mol
LogP2.07
Rot. Bonds4

About (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine

(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 94554781) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID94554781
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCCC[C@@H](N)c1nncn1-c1ccccc1
InChIInChI=1S/C12H16N4/c1-2-6-11(13)12-15-14-9-16(12)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6,13H2,1H3/t11-/m1/s1
InChIKeyRPPLSAYRISYXBY-LLVKDONJSA-N
XLogP2.07
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine (CID 94554781) is (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine is CCC[C@@H](N)c1nncn1-c1ccccc1.
What is the InChIKey of (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is RPPLSAYRISYXBY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-6-11(13)12-15-14-9-16(12)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6,13H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine?
(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 94554781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).