N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C13H10Br2N4O — CID 62083593

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESBrc1cc(CNc2ccccc2-n2cncn2)oc1Br
InChIInChI=1S/C13H10Br2N4O/c14-10-5-9(20-13(10)15)6-17-11-3-1-2-4-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2
InChIKeyLUQISLRFMRVPDR-UHFFFAOYSA-N
MW398.06 g/mol
LogP4.00
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 62083593) has the molecular formula C13H10Br2N4O and a molecular weight of 398.06 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID62083593
Molecular FormulaC13H10Br2N4O
Molecular Weight398.06 g/mol
Exact Mass395.92
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESBrc1cc(CNc2ccccc2-n2cncn2)oc1Br
InChIInChI=1S/C13H10Br2N4O/c14-10-5-9(20-13(10)15)6-17-11-3-1-2-4-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2
InChIKeyLUQISLRFMRVPDR-UHFFFAOYSA-N
XLogP4.00
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.06
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-pyrazol-1-ylaniline
CID 62085905
N-[(4,5-dibromofuran-2-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62085552
[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784440
N-[(4,5-dibromofuran-2-yl)methyl]-2-pyrazol-1-ylpyridin-3-amine
CID 62085914
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 62083593) is N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Brc1cc(CNc2ccccc2-n2cncn2)oc1Br.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is LUQISLRFMRVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N4O/c14-10-5-9(20-13(10)15)6-17-11-3-1-2-4-12(11)19-8-16-7-18-19/h1-5,7-8,17H,6H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 398.06 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62083593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).