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

C9H9BrN4O — CID 661648

IUPAC4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNn1cnnc1
InChIInChI=1S/C9H9BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-3,5-6,13,15H,4H2
InChIKeyTVJLPFJHWBJWBX-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.49
Rot. Bonds3

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

4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 661648) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID661648
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNn1cnnc1
InChIInChI=1S/C9H9BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-3,5-6,13,15H,4H2
InChIKeyTVJLPFJHWBJWBX-UHFFFAOYSA-N
XLogP1.49
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-Allyl-6-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 929788
2,4-dibromo-6-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 4552200
2-bromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135635856
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
4-Methyl-2-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 1079724
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
5-bromo-2-hydroxy-N-(1,2,4-triazol-1-yl)benzamide
CID 6481043
4-bromo-2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 135458836
2-bromo-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 950372
4-Bromo-2-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668416
4-Fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol
CID 6610776
2-{(E)-[2-(4-amino-4H-1,2,4-triazol-3-yl)hydrazinylidene]methyl}-4,6-dibromophenol
CID 135505384

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol (CID 661648) is 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol is Oc1ccc(Br)cc1CNn1cnnc1.
What is the InChIKey of 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is TVJLPFJHWBJWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-3,5-6,13,15H,4H2.
What are the key properties of 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol?
4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 269.10 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 661648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).