1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile

C11H10FN5 — CID 63370379

IUPAC1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H](N)c1c(F)cccc1-n1cnc(C#N)n1
InChIInChI=1S/C11H10FN5/c1-7(14)11-8(12)3-2-4-9(11)17-6-15-10(5-13)16-17/h2-4,6-7H,14H2,1H3/t7-/m1/s1
InChIKeyILCPWUQFFNUCLX-SSDOTTSWSA-N
MW231.23 g/mol
LogP1.30
Rot. Bonds2

About 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile

1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 63370379) has the molecular formula C11H10FN5 and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID63370379
Molecular FormulaC11H10FN5
Molecular Weight231.23 g/mol
Exact Mass231.09
IUPAC Name1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
SMILESC[C@@H](N)c1c(F)cccc1-n1cnc(C#N)n1
InChIInChI=1S/C11H10FN5/c1-7(14)11-8(12)3-2-4-9(11)17-6-15-10(5-13)16-17/h2-4,6-7H,14H2,1H3/t7-/m1/s1
InChIKeyILCPWUQFFNUCLX-SSDOTTSWSA-N
XLogP1.30
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile (CID 63370379) is 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile is C[C@@H](N)c1c(F)cccc1-n1cnc(C#N)n1.
What is the InChIKey of 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is ILCPWUQFFNUCLX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10FN5/c1-7(14)11-8(12)3-2-4-9(11)17-6-15-10(5-13)16-17/h2-4,6-7H,14H2,1H3/t7-/m1/s1.
What are the key properties of 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63370379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).