N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline

C13H11BrN4S — CID 43676180

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1cc(CNc2ccccc2-n2ccnn2)cs1
InChIInChI=1S/C13H11BrN4S/c14-13-7-10(9-19-13)8-15-11-3-1-2-4-12(11)18-6-5-16-17-18/h1-7,9,15H,8H2
InChIKeyQSZAZKKXCXUTHP-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.70
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline

N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline (PubChem CID 43676180) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline
PubChem CID43676180
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline
SMILESBrc1cc(CNc2ccccc2-n2ccnn2)cs1
InChIInChI=1S/C13H11BrN4S/c14-13-7-10(9-19-13)8-15-11-3-1-2-4-12(11)18-6-5-16-17-18/h1-7,9,15H,8H2
InChIKeyQSZAZKKXCXUTHP-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-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline (CID 43676180) is N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline is Brc1cc(CNc2ccccc2-n2ccnn2)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline?
The InChIKey is QSZAZKKXCXUTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-13-7-10(9-19-13)8-15-11-3-1-2-4-12(11)18-6-5-16-17-18/h1-7,9,15H,8H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline?
N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 43676180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).