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

C19H16BrClF3N3O2 — CID 174764797

IUPAC2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cccc(Br)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C19H16BrClF3N3O2/c20-14-3-1-2-12(8-14)9-27-17(11-28)26(10-16(29)19(22,23)24)18(25-27)13-4-6-15(21)7-5-13/h1-8,11,16-17,29H,9-10H2/t16-,17?/m0/s1
InChIKeyKZNIPCPACIBXML-BHWOMJMDSA-N
MW490.71 g/mol
LogP4.03
Rot. Bonds6

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

2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (PubChem CID 174764797) has the molecular formula C19H16BrClF3N3O2 and a molecular weight of 490.71 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
PubChem CID174764797
Molecular FormulaC19H16BrClF3N3O2
Molecular Weight490.71 g/mol
Exact Mass489.01
IUPAC Name2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde
SMILESO=CC1N(Cc2cccc(Br)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
InChIInChI=1S/C19H16BrClF3N3O2/c20-14-3-1-2-12(8-14)9-27-17(11-28)26(10-16(29)19(22,23)24)18(25-27)13-4-6-15(21)7-5-13/h1-8,11,16-17,29H,9-10H2/t16-,17?/m0/s1
InChIKeyKZNIPCPACIBXML-BHWOMJMDSA-N
XLogP4.03
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.71
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde (CID 174764797) is 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is O=CC1N(Cc2cccc(Br)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
The InChIKey is KZNIPCPACIBXML-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H16BrClF3N3O2/c20-14-3-1-2-12(8-14)9-27-17(11-28)26(10-16(29)19(22,23)24)18(25-27)13-4-6-15(21)7-5-13/h1-8,11,16-17,29H,9-10H2/t16-,17?/m0/s1.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde?
2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 490.71 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-3H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174764797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).