(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

C26H26Cl2N4 — CID 124823834

IUPAC(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26Cl2N4/c1-2-9-24(20-10-5-3-6-11-20)29-17-25-26(21-12-7-4-8-13-21)31-32(30-25)18-19-14-15-22(27)23(28)16-19/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m0/s1
InChIKeyLCECTJAPIMMLOP-DEOSSOPVSA-N
MW465.43 g/mol
LogP6.93
Rot. Bonds9

About (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (PubChem CID 124823834) has the molecular formula C26H26Cl2N4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
PubChem CID124823834
Molecular FormulaC26H26Cl2N4
Molecular Weight465.43 g/mol
Exact Mass464.15
IUPAC Name(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26Cl2N4/c1-2-9-24(20-10-5-3-6-11-20)29-17-25-26(21-12-7-4-8-13-21)31-32(30-25)18-19-14-15-22(27)23(28)16-19/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m0/s1
InChIKeyLCECTJAPIMMLOP-DEOSSOPVSA-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 (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The IUPAC name of (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (CID 124823834) is (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The canonical SMILES for (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is CCC[C@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The InChIKey is LCECTJAPIMMLOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26Cl2N4/c1-2-9-24(20-10-5-3-6-11-20)29-17-25-26(21-12-7-4-8-13-21)31-32(30-25)18-19-14-15-22(27)23(28)16-19/h3-8,10-16,24,29H,2,9,17-18H2,1H3/t24-/m0/s1.
What are the key properties of (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
(1S)-N-[[2-[(3,4-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 (1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 124823834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).