(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

C26H26Cl2N4 — CID 124823989

IUPAC(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26Cl2N4/c1-2-9-24(19-10-5-3-6-11-19)29-17-25-26(20-12-7-4-8-13-20)31-32(30-25)18-21-14-15-22(27)16-23(21)28/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m1/s1
InChIKeyMWANNVGPBMXCHJ-XMMPIXPASA-N
MW465.43 g/mol
LogP6.93
Rot. Bonds9

About (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (PubChem CID 124823989) has the molecular formula C26H26Cl2N4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
PubChem CID124823989
Molecular FormulaC26H26Cl2N4
Molecular Weight465.43 g/mol
Exact Mass464.15
IUPAC Name(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26Cl2N4/c1-2-9-24(19-10-5-3-6-11-19)29-17-25-26(20-12-7-4-8-13-20)31-32(30-25)18-21-14-15-22(27)16-23(21)28/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m1/s1
InChIKeyMWANNVGPBMXCHJ-XMMPIXPASA-N
XLogP6.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The IUPAC name of (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (CID 124823989) is (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The canonical SMILES for (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is CCC[C@@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The InChIKey is MWANNVGPBMXCHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26Cl2N4/c1-2-9-24(19-10-5-3-6-11-19)29-17-25-26(20-12-7-4-8-13-20)31-32(30-25)18-21-14-15-22(27)16-23(21)28/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m1/s1.
What are the key properties of (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine has a molecular weight of 465.43 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 124823989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).