(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal

C13H13Cl2N3O2 — CID 57016379

IUPAC(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
SMILESC[C@H](C=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c1-9(5-19)13(20,6-18-8-16-7-17-18)11-3-2-10(14)4-12(11)15/h2-5,7-9,20H,6H2,1H3/t9-,13+/m1/s1
InChIKeyGNUXLEPUYARMGY-RNCFNFMXSA-N
MW314.17 g/mol
LogP2.31
Rot. Bonds5

About (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal

(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal (PubChem CID 57016379) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal.

Molecular Properties

Compound Name(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
PubChem CID57016379
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
SMILESC[C@H](C=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O2/c1-9(5-19)13(20,6-18-8-16-7-17-18)11-3-2-10(14)4-12(11)15/h2-5,7-9,20H,6H2,1H3/t9-,13+/m1/s1
InChIKeyGNUXLEPUYARMGY-RNCFNFMXSA-N
XLogP2.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54430493
3-(2,4-dichlorophenyl)-4-iodo-1-(1,2,4-triazol-1-yl)pentan-3-ol
CID 163481118
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal?
The IUPAC name of (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal (CID 57016379) is (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal.
What is the SMILES notation for (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal?
The canonical SMILES for (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal is C[C@H](C=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal?
The InChIKey is GNUXLEPUYARMGY-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-9(5-19)13(20,6-18-8-16-7-17-18)11-3-2-10(14)4-12(11)15/h2-5,7-9,20H,6H2,1H3/t9-,13+/m1/s1.
What are the key properties of (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal?
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal has a molecular weight of 314.17 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal is sourced from PubChem (CID 57016379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).