(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H23ClN4O — CID 10712647

IUPAC(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN4O/c1-14-7-9-22(10-8-14)15(2)18(24,11-23-13-20-12-21-23)16-3-5-17(19)6-4-16/h3-6,12-13,15,24H,1,7-11H2,2H3/t15-,18-/m1/s1
InChIKeyCKUSYJQBXORTDR-CRAIPNDOSA-N
MW346.86 g/mol
LogP2.86
Rot. Bonds5

About (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 10712647) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID10712647
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN4O/c1-14-7-9-22(10-8-14)15(2)18(24,11-23-13-20-12-21-23)16-3-5-17(19)6-4-16/h3-6,12-13,15,24H,1,7-11H2,2H3/t15-,18-/m1/s1
InChIKeyCKUSYJQBXORTDR-CRAIPNDOSA-N
XLogP2.86
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
CID 71296090
2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
CID 139651598

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 10712647) is (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is CKUSYJQBXORTDR-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-14-7-9-22(10-8-14)15(2)18(24,11-23-13-20-12-21-23)16-3-5-17(19)6-4-16/h3-6,12-13,15,24H,1,7-11H2,2H3/t15-,18-/m1/s1.
What are the key properties of (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 346.86 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 10712647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).