(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine

C16H14F3N5 — CID 142737231

IUPAC(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
SMILESN[C@@H](Cc1cn(-c2ccncc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H14F3N5/c17-14-8-16(19)15(18)6-10(14)5-11(20)7-12-9-24(23-22-12)13-1-3-21-4-2-13/h1-4,6,8-9,11H,5,7,20H2/t11-/m1/s1
InChIKeyJQBPIYQPGZAYGK-LLVKDONJSA-N
MW333.32 g/mol
LogP2.19
Rot. Bonds5

About (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine

(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine (PubChem CID 142737231) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
PubChem CID142737231
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
SMILESN[C@@H](Cc1cn(-c2ccncc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H14F3N5/c17-14-8-16(19)15(18)6-10(14)5-11(20)7-12-9-24(23-22-12)13-1-3-21-4-2-13/h1-4,6,8-9,11H,5,7,20H2/t11-/m1/s1
InChIKeyJQBPIYQPGZAYGK-LLVKDONJSA-N
XLogP2.19
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine?
The IUPAC name of (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine (CID 142737231) is (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine.
What is the SMILES notation for (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine?
The canonical SMILES for (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine is N[C@@H](Cc1cn(-c2ccncc2)nn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine?
The InChIKey is JQBPIYQPGZAYGK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14F3N5/c17-14-8-16(19)15(18)6-10(14)5-11(20)7-12-9-24(23-22-12)13-1-3-21-4-2-13/h1-4,6,8-9,11H,5,7,20H2/t11-/m1/s1.
What are the key properties of (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine?
(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine has a molecular weight of 333.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine is sourced from PubChem (CID 142737231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).