1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile

C12H12FN5 — CID 55157545

IUPAC1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(N)C(c1ccc(F)cc1)n1cnc(C#N)n1
InChIInChI=1S/C12H12FN5/c1-8(15)12(9-2-4-10(13)5-3-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3
InChIKeyAXTTXVPLYBOZGE-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.23
Rot. Bonds3

About 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 55157545) has the molecular formula C12H12FN5 and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID55157545
Molecular FormulaC12H12FN5
Molecular Weight245.26 g/mol
Exact Mass245.11
IUPAC Name1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(N)C(c1ccc(F)cc1)n1cnc(C#N)n1
InChIInChI=1S/C12H12FN5/c1-8(15)12(9-2-4-10(13)5-3-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3
InChIKeyAXTTXVPLYBOZGE-UHFFFAOYSA-N
XLogP1.23
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile (CID 55157545) is 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile is CC(N)C(c1ccc(F)cc1)n1cnc(C#N)n1.
What is the InChIKey of 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is AXTTXVPLYBOZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5/c1-8(15)12(9-2-4-10(13)5-3-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3.
What are the key properties of 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 55157545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).