N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

C16H15BrN4 — CID 43673352

IUPACN-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESBrc1cccc(CNc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C16H15BrN4/c17-15-3-1-2-14(8-15)9-19-16-6-4-13(5-7-16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2
InChIKeyUBBIJAXSMCITML-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.70
Rot. Bonds5

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

N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 43673352) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID43673352
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC NameN-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESBrc1cccc(CNc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C16H15BrN4/c17-15-3-1-2-14(8-15)9-19-16-6-4-13(5-7-16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2
InChIKeyUBBIJAXSMCITML-UHFFFAOYSA-N
XLogP3.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
6-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]pyridin-3-ol
CID 79782027
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 43673352) is N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is Brc1cccc(CNc2ccc(Cn3cncn3)cc2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is UBBIJAXSMCITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c17-15-3-1-2-14(8-15)9-19-16-6-4-13(5-7-16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 343.23 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 43673352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).