4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol

C14H12BrN5O — CID 107737848

IUPAC4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1cccnc1-n1cncn1
InChIInChI=1S/C14H12BrN5O/c15-11-3-4-13(21)10(6-11)7-18-12-2-1-5-17-14(12)20-9-16-8-19-20/h1-6,8-9,18,21H,7H2
InChIKeyAYWDHVWGKFCGHM-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.74
Rot. Bonds4

About 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol

4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 107737848) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
PubChem CID107737848
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1cccnc1-n1cncn1
InChIInChI=1S/C14H12BrN5O/c15-11-3-4-13(21)10(6-11)7-18-12-2-1-5-17-14(12)20-9-16-8-19-20/h1-6,8-9,18,21H,7H2
InChIKeyAYWDHVWGKFCGHM-UHFFFAOYSA-N
XLogP2.74
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167521
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167896
3-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
CID 61168294
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 102834829
N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167331
N-[(3,5-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 104819669
4-fluoro-2-[[(2-pyrazol-1-yl-3-pyridinyl)amino]methyl]phenol
CID 107694361
4-bromo-2-[[(2-ethoxy-3-pyridinyl)amino]methyl]phenol
CID 103823701
N-(pyrazin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62762369
N-[(4-ethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166356
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106816674
4-[[(2-pyrazol-1-yl-3-pyridinyl)amino]methyl]benzene-1,3-diol
CID 43736967

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol (CID 107737848) is 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol is Oc1ccc(Br)cc1CNc1cccnc1-n1cncn1.
What is the InChIKey of 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is AYWDHVWGKFCGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c15-11-3-4-13(21)10(6-11)7-18-12-2-1-5-17-14(12)20-9-16-8-19-20/h1-6,8-9,18,21H,7H2.
What are the key properties of 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol?
4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 346.19 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 107737848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).