3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C12H11ClF3N3O2 — CID 174764440

IUPAC3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESO=CC1NN=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O2/c13-8-3-1-7(2-4-8)11-18-17-10(6-20)19(11)5-9(21)12(14,15)16/h1-4,6,9-10,17,21H,5H2/t9-,10?/m0/s1
InChIKeyPEEZNZRNAUQBHY-RGURZIINSA-N
MW321.69 g/mol
LogP1.36
Rot. Bonds4

About 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 174764440) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
PubChem CID174764440
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESO=CC1NN=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O2/c13-8-3-1-7(2-4-8)11-18-17-10(6-20)19(11)5-9(21)12(14,15)16/h1-4,6,9-10,17,21H,5H2/t9-,10?/m0/s1
InChIKeyPEEZNZRNAUQBHY-RGURZIINSA-N
XLogP1.36
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 174764440) is 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is O=CC1NN=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The InChIKey is PEEZNZRNAUQBHY-RGURZIINSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c13-8-3-1-7(2-4-8)11-18-17-10(6-20)19(11)5-9(21)12(14,15)16/h1-4,6,9-10,17,21H,5H2/t9-,10?/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 321.69 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 174764440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).