2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

C11H13FN4O — CID 106282032

IUPAC2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(F)c1O)c1ncn[nH]1
InChIInChI=1S/C11H13FN4O/c1-7(11-14-6-15-16-11)13-5-8-3-2-4-9(12)10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16)
InChIKeySNAPVPQNYFTWMQ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.50
Rot. Bonds4

About 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol

2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (PubChem CID 106282032) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
PubChem CID106282032
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cccc(F)c1O)c1ncn[nH]1
InChIInChI=1S/C11H13FN4O/c1-7(11-14-6-15-16-11)13-5-8-3-2-4-9(12)10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16)
InChIKeySNAPVPQNYFTWMQ-UHFFFAOYSA-N
XLogP1.50
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
N-[2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 106282108
2-fluoro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606910
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282290
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952905
2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106281965
2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 97319342
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol (CID 106282032) is 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is CC(NCc1cccc(F)c1O)c1ncn[nH]1.
What is the InChIKey of 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
The InChIKey is SNAPVPQNYFTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-7(11-14-6-15-16-11)13-5-8-3-2-4-9(12)10(8)17/h2-4,6-7,13,17H,5H2,1H3,(H,14,15,16).
What are the key properties of 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol?
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol has a molecular weight of 236.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 106282032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).