N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline

C13H10Br2N4S — CID 102833743

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESBrc1cc(CNc2ccc(-n3nccn3)cc2)sc1Br
InChIInChI=1S/C13H10Br2N4S/c14-12-7-11(20-13(12)15)8-16-9-1-3-10(4-2-9)19-17-5-6-18-19/h1-7,16H,8H2
InChIKeySTTRFEOSYAOACY-UHFFFAOYSA-N
MW414.13 g/mol
LogP4.47
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline

N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 102833743) has the molecular formula C13H10Br2N4S and a molecular weight of 414.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
PubChem CID102833743
Molecular FormulaC13H10Br2N4S
Molecular Weight414.13 g/mol
Exact Mass411.90
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESBrc1cc(CNc2ccc(-n3nccn3)cc2)sc1Br
InChIInChI=1S/C13H10Br2N4S/c14-12-7-11(20-13(12)15)8-16-9-1-3-10(4-2-9)19-17-5-6-18-19/h1-7,16H,8H2
InChIKeySTTRFEOSYAOACY-UHFFFAOYSA-N
XLogP4.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.13
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline
CID 43676132
N-[(5-bromothiophen-3-yl)methyl]-2-(triazol-1-yl)aniline
CID 43676180
N-[(4-bromothiophen-2-yl)methyl]-2-(triazol-1-yl)aniline
CID 43676199
N-[(5-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline
CID 43688220
N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline
CID 43688286
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline
CID 43740263
N-(1-thiophen-2-ylpropyl)-4-(triazol-2-yl)aniline
CID 43740264
N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 43740268
N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 43740271
N-(thiophen-2-ylmethyl)-4-(triazol-2-yl)aniline
CID 43740318
N-[(3-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 43740325
N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline
CID 43740327

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (CID 102833743) is N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline is Brc1cc(CNc2ccc(-n3nccn3)cc2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is STTRFEOSYAOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N4S/c14-12-7-11(20-13(12)15)8-16-9-1-3-10(4-2-9)19-17-5-6-18-19/h1-7,16H,8H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline has a molecular weight of 414.13 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 102833743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).