(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol

C24H22Cl2N4O — CID 124786663

IUPAC(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
SMILESO[C@@H](CNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22Cl2N4O/c25-20-12-11-17(13-21(20)26)16-30-28-22(24(29-30)19-9-5-2-6-10-19)14-27-15-23(31)18-7-3-1-4-8-18/h1-13,23,27,31H,14-16H2/t23-/m0/s1
InChIKeyYFLIMFAUNDMWMX-QHCPKHFHSA-N
MW453.37 g/mol
LogP5.12
Rot. Bonds8

About (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol

(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol (PubChem CID 124786663) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
PubChem CID124786663
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
SMILESO[C@@H](CNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22Cl2N4O/c25-20-12-11-17(13-21(20)26)16-30-28-22(24(29-30)19-9-5-2-6-10-19)14-27-15-23(31)18-7-3-1-4-8-18/h1-13,23,27,31H,14-16H2/t23-/m0/s1
InChIKeyYFLIMFAUNDMWMX-QHCPKHFHSA-N
XLogP5.12
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol with MolForge

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Related Compounds

(1R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]-1-phenylethanol
CID 124785919
(2S)-1-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826754
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
(2R)-1-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]propan-2-ol
CID 51684317
(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823834
2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895664
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
CID 125114678
(2S)-1-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826116

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol?
The IUPAC name of (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol (CID 124786663) is (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol is O[C@@H](CNCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol?
The InChIKey is YFLIMFAUNDMWMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c25-20-12-11-17(13-21(20)26)16-30-28-22(24(29-30)19-9-5-2-6-10-19)14-27-15-23(31)18-7-3-1-4-8-18/h1-13,23,27,31H,14-16H2/t23-/m0/s1.
What are the key properties of (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol?
(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol has a molecular weight of 453.37 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol is sourced from PubChem (CID 124786663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).