N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

C14H12Br2N4O — CID 62084839

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3cncn3)c2)oc1Br
InChIInChI=1S/C14H12Br2N4O/c15-13-5-12(21-14(13)16)6-18-11-3-1-2-10(4-11)7-20-9-17-8-19-20/h1-5,8-9,18H,6-7H2
InChIKeyRURVFGUIYYLKBN-UHFFFAOYSA-N
MW412.09 g/mol
LogP4.06
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 62084839) has the molecular formula C14H12Br2N4O and a molecular weight of 412.09 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID62084839
Molecular FormulaC14H12Br2N4O
Molecular Weight412.09 g/mol
Exact Mass409.94
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3cncn3)c2)oc1Br
InChIInChI=1S/C14H12Br2N4O/c15-13-5-12(21-14(13)16)6-18-11-3-1-2-10(4-11)7-20-9-17-8-19-20/h1-5,8-9,18H,6-7H2
InChIKeyRURVFGUIYYLKBN-UHFFFAOYSA-N
XLogP4.06
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.09
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline
CID 62083428
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931906

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 62084839) is N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is Brc1cc(CNc2cccc(Cn3cncn3)c2)oc1Br.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is RURVFGUIYYLKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N4O/c15-13-5-12(21-14(13)16)6-18-11-3-1-2-10(4-11)7-20-9-17-8-19-20/h1-5,8-9,18H,6-7H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 412.09 g/mol, XLogP of 4.06, 5 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]-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 62084839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).