N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C18H19ClN4 — CID 124826046

IUPACN-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCCNCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H19ClN4/c1-2-20-12-17-18(15-6-4-3-5-7-15)22-23(21-17)13-14-8-10-16(19)11-9-14/h3-11,20H,2,12-13H2,1H3
InChIKeyYYHBBPOOLGKDEA-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.76
Rot. Bonds6

About N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124826046) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124826046
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC NameN-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCCNCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H19ClN4/c1-2-20-12-17-18(15-6-4-3-5-7-15)22-23(21-17)13-14-8-10-16(19)11-9-14/h3-11,20H,2,12-13H2,1H3
InChIKeyYYHBBPOOLGKDEA-UHFFFAOYSA-N
XLogP3.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
(2R)-1-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]propan-2-ol
CID 51684317
(2S)-1-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826754
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
2-(4-chlorophenyl)-N-[(2-methyl-5-phenyltriazol-4-yl)methyl]ethanamine
CID 124806285
(1R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]-1-phenylethanol
CID 124785919
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124826046) is N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is CCNCc1nn(Cc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is YYHBBPOOLGKDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-2-20-12-17-18(15-6-4-3-5-7-15)22-23(21-17)13-14-8-10-16(19)11-9-14/h3-11,20H,2,12-13H2,1H3.
What are the key properties of N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 326.83 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124826046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).