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(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

C20H22Cl2N4O — CID 124822746

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c1-2-15(13-27)23-11-19-20(14-7-4-3-5-8-14)25-26(24-19)12-16-17(21)9-6-10-18(16)22/h3-10,15,23,27H,2,11-13H2,1H3/t15-/m1/s1
InChIKeyWMUUHJGYWWHQIF-OAHLLOKOSA-N
MW405.33 g/mol
LogP4.16
Rot. Bonds8

About (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (PubChem CID 124822746) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
PubChem CID124822746
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c1-2-15(13-27)23-11-19-20(14-7-4-3-5-8-14)25-26(24-19)12-16-17(21)9-6-10-18(16)22/h3-10,15,23,27H,2,11-13H2,1H3/t15-/m1/s1
InChIKeyWMUUHJGYWWHQIF-OAHLLOKOSA-N
XLogP4.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (CID 124822746) is (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is CC[C@H](CO)NCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The InChIKey is WMUUHJGYWWHQIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-2-15(13-27)23-11-19-20(14-7-4-3-5-8-14)25-26(24-19)12-16-17(21)9-6-10-18(16)22/h3-10,15,23,27H,2,11-13H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol has a molecular weight of 405.33 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 124822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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