N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine

C21H24ClFN4O — CID 124826738

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C21H24ClFN4O/c1-2-28-12-6-11-24-14-20-21(16-7-4-3-5-8-16)26-27(25-20)15-17-9-10-18(23)13-19(17)22/h3-5,7-10,13,24H,2,6,11-12,14-15H2,1H3
InChIKeyUPAHRUZXKQNUFN-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.30
Rot. Bonds10

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine (PubChem CID 124826738) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
PubChem CID124826738
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C21H24ClFN4O/c1-2-28-12-6-11-24-14-20-21(16-7-4-3-5-8-16)26-27(25-20)15-17-9-10-18(23)13-19(17)22/h3-5,7-10,13,24H,2,6,11-12,14-15H2,1H3
InChIKeyUPAHRUZXKQNUFN-UHFFFAOYSA-N
XLogP4.30
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.30
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

3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 124796633
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114746
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
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine (CID 124826738) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is UPAHRUZXKQNUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c1-2-28-12-6-11-24-14-20-21(16-7-4-3-5-8-16)26-27(25-20)15-17-9-10-18(23)13-19(17)22/h3-5,7-10,13,24H,2,6,11-12,14-15H2,1H3.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 402.90 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 124826738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).