N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

C14H13BrN4O — CID 104652755

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)cc1)c1ccc(Br)o1
InChIInChI=1S/C14H13BrN4O/c1-10(13-6-7-14(15)20-13)18-11-2-4-12(5-3-11)19-9-16-8-17-19/h2-10,18H,1H3
InChIKeyWBOFSLGJUVKEHX-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 104652755) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID104652755
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)cc1)c1ccc(Br)o1
InChIInChI=1S/C14H13BrN4O/c1-10(13-6-7-14(15)20-13)18-11-2-4-12(5-3-11)19-9-16-8-17-19/h2-10,18H,1H3
InChIKeyWBOFSLGJUVKEHX-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-[1-(5-bromofuran-2-yl)ethyl]-4-ethylaniline
CID 113437452
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-[1-(5-bromofuran-2-yl)ethyl]-4-[(dimethylamino)methyl]aniline
CID 104652692
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
N-[1-(5-bromofuran-2-yl)ethyl]-6-ethoxypyridin-3-amine
CID 104653126
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
N-[1-(5-methylfuran-2-yl)ethyl]-4-(triazol-2-yl)aniline
CID 43740382

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (CID 104652755) is N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is CC(Nc1ccc(-n2cncn2)cc1)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is WBOFSLGJUVKEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-10(13-6-7-14(15)20-13)18-11-2-4-12(5-3-11)19-9-16-8-17-19/h2-10,18H,1H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 333.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 104652755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).