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

C20H16ClN5 — CID 44565090

IUPAC2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESClc1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIInChI=1S/C20H16ClN5/c21-16-6-3-7-17(11-16)26-14-20(24-25-26)18-8-1-2-9-19(18)23-13-15-5-4-10-22-12-15/h1-12,14,23H,13H2
InChIKeyMEQHVZGHLVJUIW-UHFFFAOYSA-N
MW361.84 g/mol
LogP4.59
Rot. Bonds5

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

2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 44565090) has the molecular formula C20H16ClN5 and a molecular weight of 361.84 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID44565090
Molecular FormulaC20H16ClN5
Molecular Weight361.84 g/mol
Exact Mass361.11
IUPAC Name2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline
SMILESClc1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIInChI=1S/C20H16ClN5/c21-16-6-3-7-17(11-16)26-14-20(24-25-26)18-8-1-2-9-19(18)23-13-15-5-4-10-22-12-15/h1-12,14,23H,13H2
InChIKeyMEQHVZGHLVJUIW-UHFFFAOYSA-N
XLogP4.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline (CID 44565090) is 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline is Clc1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is MEQHVZGHLVJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5/c21-16-6-3-7-17(11-16)26-14-20(24-25-26)18-8-1-2-9-19(18)23-13-15-5-4-10-22-12-15/h1-12,14,23H,13H2.
What are the key properties of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline?
2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 361.84 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 44565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).