(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol

C18H17ClFN3O2 — CID 3007682

IUPAC(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
SMILESC[C@@](O)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3O2/c1-17(24,13-4-8-16(20)9-5-13)18(25,10-23-12-21-11-22-23)14-2-6-15(19)7-3-14/h2-9,11-12,24-25H,10H2,1H3/t17-,18+/m1/s1
InChIKeyZSZFKFQQLNXTMB-MSOLQXFVSA-N
MW361.80 g/mol
LogP2.87
Rot. Bonds5

About (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol

(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol (PubChem CID 3007682) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
PubChem CID3007682
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
SMILESC[C@@](O)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFN3O2/c1-17(24,13-4-8-16(20)9-5-13)18(25,10-23-12-21-11-22-23)14-2-6-15(19)7-3-14/h2-9,11-12,24-25H,10H2,1H3/t17-,18+/m1/s1
InChIKeyZSZFKFQQLNXTMB-MSOLQXFVSA-N
XLogP2.87
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613748
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol (CID 3007682) is (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol.
What is the SMILES notation for (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The canonical SMILES for (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol is C[C@@](O)(c1ccc(F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
The InChIKey is ZSZFKFQQLNXTMB-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-17(24,13-4-8-16(20)9-5-13)18(25,10-23-12-21-11-22-23)14-2-6-15(19)7-3-14/h2-9,11-12,24-25H,10H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol?
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol has a molecular weight of 361.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol is sourced from PubChem (CID 3007682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).