N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline

C14H13BrN4O — CID 103818687

IUPACN-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C14H13BrN4O/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-13-12(15)6-7-20-13/h2-7,9,16H,8H2,1H3
InChIKeyAYLCVPMKRLYQRY-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.45
Rot. Bonds4

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

N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 103818687) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID103818687
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1ccc(NCc2occc2Br)cc1
InChIInChI=1S/C14H13BrN4O/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-13-12(15)6-7-20-13/h2-7,9,16H,8H2,1H3
InChIKeyAYLCVPMKRLYQRY-UHFFFAOYSA-N
XLogP3.45
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43686638
N-[(5-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43686632
4-[(3-bromofuran-2-yl)methylamino]phenol
CID 102809769
N-[(3-bromofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 103817834
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
CID 79014882
3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol
CID 43686641
N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 103818685
4-[(3-bromofuran-2-yl)methylamino]-2-methylphenol
CID 106885444
N-(2-methylpentyl)-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43686586
2-[4-[(3-bromofuran-2-yl)methylamino]phenyl]ethanol
CID 113253732
N-[(3-bromofuran-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103946824
5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 106885183

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 103818687) is N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1ccc(NCc2occc2Br)cc1.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is AYLCVPMKRLYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-13-12(15)6-7-20-13/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 333.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 103818687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).