2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

C15H13BrN4O — CID 63047079

IUPAC2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccccc2-n2cncn2)cc1Br
InChIInChI=1S/C15H13BrN4O/c16-12-7-11(5-6-15(12)21)8-18-13-3-1-2-4-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2
InChIKeyBFFGPPLPAPSJSA-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.35
Rot. Bonds4

About 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (PubChem CID 63047079) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
PubChem CID63047079
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccccc2-n2cncn2)cc1Br
InChIInChI=1S/C15H13BrN4O/c16-12-7-11(5-6-15(12)21)8-18-13-3-1-2-4-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2
InChIKeyBFFGPPLPAPSJSA-UHFFFAOYSA-N
XLogP3.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
6-methyl-2-[[2-(1,2,4-triazol-1-yl)anilino]methyl]pyridin-3-ol
CID 79156738
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951257
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (CID 63047079) is 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is Oc1ccc(CNc2ccccc2-n2cncn2)cc1Br.
What is the InChIKey of 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The InChIKey is BFFGPPLPAPSJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-12-7-11(5-6-15(12)21)8-18-13-3-1-2-4-14(13)20-10-17-9-19-20/h1-7,9-10,18,21H,8H2.
What are the key properties of 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol has a molecular weight of 345.20 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is sourced from PubChem (CID 63047079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).