2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline

C15H13BrN4 — CID 28774592

IUPAC2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESBrc1ccccc1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H13BrN4/c16-14-8-4-5-9-15(14)17-10-12-11-18-20(19-12)13-6-2-1-3-7-13/h1-9,11,17H,10H2
InChIKeyHMTKQKHTXGFWAP-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.64
Rot. Bonds4

About 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline

2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 28774592) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID28774592
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESBrc1ccccc1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H13BrN4/c16-14-8-4-5-9-15(14)17-10-12-11-18-20(19-12)13-6-2-1-3-7-13/h1-9,11,17H,10H2
InChIKeyHMTKQKHTXGFWAP-UHFFFAOYSA-N
XLogP3.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 29047782
2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 43733797
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28542666
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
2-N,2-N,2-trimethyl-1-N-[(2-phenyltriazol-4-yl)methyl]propane-1,2-diamine
CID 28774650
5-ethyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103933883
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086
2,2,3,3-tetramethyl-N-[(2-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 79353260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 28774592) is 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline is Brc1ccccc1NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is HMTKQKHTXGFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c16-14-8-4-5-9-15(14)17-10-12-11-18-20(19-12)13-6-2-1-3-7-13/h1-9,11,17H,10H2.
What are the key properties of 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline has a molecular weight of 329.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 28774592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).