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

C22H26Cl2N4O — CID 124869146

IUPACN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H26Cl2N4O/c1-16(2)29-12-6-11-25-14-21-22(17-7-4-3-5-8-17)27-28(26-21)15-18-9-10-19(23)13-20(18)24/h3-5,7-10,13,16,25H,6,11-12,14-15H2,1-2H3
InChIKeyGIEHLMZCTPHXOW-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.20
Rot. Bonds10

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

N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 124869146) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID124869146
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H26Cl2N4O/c1-16(2)29-12-6-11-25-14-21-22(17-7-4-3-5-8-17)27-28(26-21)15-18-9-10-19(23)13-20(18)24/h3-5,7-10,13,16,25H,6,11-12,14-15H2,1-2H3
InChIKeyGIEHLMZCTPHXOW-UHFFFAOYSA-N
XLogP5.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
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]ethanamine
CID 124826066
(1S)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylethanamine
CID 124824295
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
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
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
(1R)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823989
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
CID 124797378
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine (CID 124869146) is N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCc1nn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is GIEHLMZCTPHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O/c1-16(2)29-12-6-11-25-14-21-22(17-7-4-3-5-8-17)27-28(26-21)15-18-9-10-19(23)13-20(18)24/h3-5,7-10,13,16,25H,6,11-12,14-15H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 433.38 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 124869146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).