(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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Related Compounds

3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3398336
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493367
(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310790
3,5-Dimethyl-4-phenyl-1,2,4-triazole
CID 12216888
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,N-dipropyl-
CID 376216
(1-((3-Methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 759769

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).