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

C20H15Cl2N5 — CID 16724591

IUPAC2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESClc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-25-20(26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2
InChIKeyYWYDRJSWLRIPRB-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.25
Rot. Bonds5

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

2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 16724591) has the molecular formula C20H15Cl2N5 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID16724591
Molecular FormulaC20H15Cl2N5
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESClc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-25-20(26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2
InChIKeyYWYDRJSWLRIPRB-UHFFFAOYSA-N
XLogP5.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
CID 16724590
N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 16724375
3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
CID 28879747
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
2-chloro-N-[(4-chlorophenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43697927
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
N-[(3,4-dichlorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705684
2-chloro-N-(2-pyridin-4-ylethyl)aniline
CID 45156427
4-chloro-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-3-amine
CID 83167286
1-(4-chlorophenyl)-3-(2-methylphenyl)-1,2,4-triazole
CID 57133984
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229402

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline (CID 16724591) is 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline is Clc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1Cl.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is YWYDRJSWLRIPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5/c21-17-6-5-15(11-18(17)22)27-13-25-20(26-27)16-3-1-2-4-19(16)24-12-14-7-9-23-10-8-14/h1-11,13,24H,12H2.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 396.28 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 16724591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).