(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol

C14H17Cl2N3O2 — CID 57249009

IUPAC(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
SMILESCC(O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3O2/c1-9(10(2)20)14(21,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10,20-21H,6H2,1-2H3/t9-,10?,14+/m0/s1
InChIKeyCDQUNDXLILGLBG-UGJFRGMJSA-N
MW330.22 g/mol
LogP2.49
Rot. Bonds5

About (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol

(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol (PubChem CID 57249009) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
PubChem CID57249009
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
SMILESCC(O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3O2/c1-9(10(2)20)14(21,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10,20-21H,6H2,1-2H3/t9-,10?,14+/m0/s1
InChIKeyCDQUNDXLILGLBG-UGJFRGMJSA-N
XLogP2.49
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
(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
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
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol?
The IUPAC name of (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol (CID 57249009) is (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol.
What is the SMILES notation for (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol?
The canonical SMILES for (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol is CC(O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol?
The InChIKey is CDQUNDXLILGLBG-UGJFRGMJSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-9(10(2)20)14(21,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-10,20-21H,6H2,1-2H3/t9-,10?,14+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol?
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol has a molecular weight of 330.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol is sourced from PubChem (CID 57249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).