(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

C26H27ClN4 — CID 124824014

IUPAC(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@@H](NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClN4/c1-2-10-24(21-12-5-3-6-13-21)28-18-25-26(22-14-7-4-8-15-22)30-31(29-25)19-20-11-9-16-23(27)17-20/h3-9,11-17,24,28H,2,10,18-19H2,1H3/t24-/m1/s1
InChIKeyNAVNLUSMSOTQPU-XMMPIXPASA-N
MW430.98 g/mol
LogP6.28
Rot. Bonds9

About (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine

(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (PubChem CID 124824014) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
PubChem CID124824014
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC Name(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
SMILESCCC[C@@H](NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClN4/c1-2-10-24(21-12-5-3-6-13-21)28-18-25-26(22-14-7-4-8-15-22)30-31(29-25)19-20-11-9-16-23(27)17-20/h3-9,11-17,24,28H,2,10,18-19H2,1H3/t24-/m1/s1
InChIKeyNAVNLUSMSOTQPU-XMMPIXPASA-N
XLogP6.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine with MolForge

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Related Compounds

(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823834
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989
(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821510
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 124821107
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
(2R)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821453
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824295
(2R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 124820127
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826046

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The IUPAC name of (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine (CID 124824014) is (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The canonical SMILES for (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is CCC[C@@H](NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
The InChIKey is NAVNLUSMSOTQPU-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27ClN4/c1-2-10-24(21-12-5-3-6-13-21)28-18-25-26(22-14-7-4-8-15-22)30-31(29-25)19-20-11-9-16-23(27)17-20/h3-9,11-17,24,28H,2,10,18-19H2,1H3/t24-/m1/s1.
What are the key properties of (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine?
(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine has a molecular weight of 430.98 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 124824014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).