2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C13H14F3N7 — CID 167790647

IUPAC2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](N)Cn1cc(CNc2nc(C(F)(F)F)ccc2C#N)nn1
InChIInChI=1S/C13H14F3N7/c1-8(18)6-23-7-10(21-22-23)5-19-12-9(4-17)2-3-11(20-12)13(14,15)16/h2-3,7-8H,5-6,18H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyVDXFQGJSCKZCKB-QMMMGPOBSA-N
MW325.30 g/mol
LogP1.52
Rot. Bonds5

About 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 167790647) has the molecular formula C13H14F3N7 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID167790647
Molecular FormulaC13H14F3N7
Molecular Weight325.30 g/mol
Exact Mass325.13
IUPAC Name2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](N)Cn1cc(CNc2nc(C(F)(F)F)ccc2C#N)nn1
InChIInChI=1S/C13H14F3N7/c1-8(18)6-23-7-10(21-22-23)5-19-12-9(4-17)2-3-11(20-12)13(14,15)16/h2-3,7-8H,5-6,18H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyVDXFQGJSCKZCKB-QMMMGPOBSA-N
XLogP1.52
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 167790647) is 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H](N)Cn1cc(CNc2nc(C(F)(F)F)ccc2C#N)nn1.
What is the InChIKey of 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VDXFQGJSCKZCKB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N7/c1-8(18)6-23-7-10(21-22-23)5-19-12-9(4-17)2-3-11(20-12)13(14,15)16/h2-3,7-8H,5-6,18H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 325.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167790647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).