N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline

C21H19N5 — CID 99777050

IUPACN-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
SMILESc1ccc([C@@H](Nc2cccc(Cn3cnnc3)c2)c2ccncc2)cc1
InChIInChI=1S/C21H19N5/c1-2-6-18(7-3-1)21(19-9-11-22-12-10-19)25-20-8-4-5-17(13-20)14-26-15-23-24-16-26/h1-13,15-16,21,25H,14H2/t21-/m1/s1
InChIKeyRKFVUMZRBGHLHU-OAQYLSRUSA-N
MW341.42 g/mol
LogP3.92
Rot. Bonds6

About N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline

N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline (PubChem CID 99777050) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
PubChem CID99777050
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC NameN-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
SMILESc1ccc([C@@H](Nc2cccc(Cn3cnnc3)c2)c2ccncc2)cc1
InChIInChI=1S/C21H19N5/c1-2-6-18(7-3-1)21(19-9-11-22-12-10-19)25-20-8-4-5-17(13-20)14-26-15-23-24-16-26/h1-13,15-16,21,25H,14H2/t21-/m1/s1
InChIKeyRKFVUMZRBGHLHU-OAQYLSRUSA-N
XLogP3.92
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The IUPAC name of N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline (CID 99777050) is N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline.
What is the SMILES notation for N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The canonical SMILES for N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline is c1ccc([C@@H](Nc2cccc(Cn3cnnc3)c2)c2ccncc2)cc1.
What is the InChIKey of N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
The InChIKey is RKFVUMZRBGHLHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N5/c1-2-6-18(7-3-1)21(19-9-11-22-12-10-19)25-20-8-4-5-17(13-20)14-26-15-23-24-16-26/h1-13,15-16,21,25H,14H2/t21-/m1/s1.
What are the key properties of N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline?
N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline has a molecular weight of 341.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-phenyl(pyridin-4-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline is sourced from PubChem (CID 99777050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).