N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline

C13H11BrN4S — CID 43676199

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1csc(CNc2ccccc2-n2ccnn2)c1
InChIInChI=1S/C13H11BrN4S/c14-10-7-11(19-9-10)8-15-12-3-1-2-4-13(12)18-6-5-16-17-18/h1-7,9,15H,8H2
InChIKeyYWYDSIQCLXVZDI-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.70
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline

N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline (PubChem CID 43676199) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline
PubChem CID43676199
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1csc(CNc2ccccc2-n2ccnn2)c1
InChIInChI=1S/C13H11BrN4S/c14-10-7-11(19-9-10)8-15-12-3-1-2-4-13(12)18-6-5-16-17-18/h1-7,9,15H,8H2
InChIKeyYWYDSIQCLXVZDI-UHFFFAOYSA-N
XLogP3.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline (CID 43676199) is N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline is Brc1csc(CNc2ccccc2-n2ccnn2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline?
The InChIKey is YWYDSIQCLXVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-10-7-11(19-9-10)8-15-12-3-1-2-4-13(12)18-6-5-16-17-18/h1-7,9,15H,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline has a molecular weight of 335.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 43676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).