(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine

C24H22Cl2N4 — CID 124824295

IUPAC(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
SMILESC[C@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22Cl2N4/c1-17(18-8-4-2-5-9-18)27-15-23-24(19-10-6-3-7-11-19)29-30(28-23)16-20-12-13-21(25)14-22(20)26/h2-14,17,27H,15-16H2,1H3/t17-/m0/s1
InChIKeyHUMXZHKWRMGGHK-KRWDZBQOSA-N
MW437.37 g/mol
LogP6.15
Rot. Bonds7

About (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine

(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine (PubChem CID 124824295) has the molecular formula C24H22Cl2N4 and a molecular weight of 437.37 g/mol. Its IUPAC name is (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
PubChem CID124824295
Molecular FormulaC24H22Cl2N4
Molecular Weight437.37 g/mol
Exact Mass436.12
IUPAC Name(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
SMILESC[C@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22Cl2N4/c1-17(18-8-4-2-5-9-18)27-15-23-24(19-10-6-3-7-11-19)29-30(28-23)16-20-12-13-21(25)14-22(20)26/h2-14,17,27H,15-16H2,1H3/t17-/m0/s1
InChIKeyHUMXZHKWRMGGHK-KRWDZBQOSA-N
XLogP6.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine with MolForge

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Related Compounds

(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989
(1S)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824981
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869146
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124805517
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-morpholin-4-ylethanamine
CID 125114723
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124824014
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124810179

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine (CID 124824295) is (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine is C[C@H](NCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine?
The InChIKey is HUMXZHKWRMGGHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22Cl2N4/c1-17(18-8-4-2-5-9-18)27-15-23-24(19-10-6-3-7-11-19)29-30(28-23)16-20-12-13-21(25)14-22(20)26/h2-14,17,27H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine?
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine has a molecular weight of 437.37 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 124824295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).