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

C15H13FN4O — CID 6610776

IUPAC4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccc(F)cc1C(Nn1cnnc1)c1ccccc1
InChIInChI=1S/C15H13FN4O/c16-12-6-7-14(21)13(8-12)15(11-4-2-1-3-5-11)19-20-9-17-18-10-20/h1-10,15,19,21H
InChIKeyHTUZFGFLTNYZAB-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.46
Rot. Bonds4

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

4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 6610776) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID6610776
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccc(F)cc1C(Nn1cnnc1)c1ccccc1
InChIInChI=1S/C15H13FN4O/c16-12-6-7-14(21)13(8-12)15(11-4-2-1-3-5-11)19-20-9-17-18-10-20/h1-10,15,19,21H
InChIKeyHTUZFGFLTNYZAB-UHFFFAOYSA-N
XLogP2.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.46
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

4-fluoro-2-[hydroxy(phenyl)methyl]phenol
CID 83392868
N-[(S)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599346
N-[(R)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599439
4-fluoro-2-(1-phenylethyl)phenol
CID 83382544
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
2-[(R)-(4-chlorophenyl)-hydrazinylmethyl]-4-fluorophenol
CID 124633762
N-[(S)-(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176598912
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
4-fluoro-2-(1-hydroxyethyl)phenol
CID 53406163
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
1-(2,4-difluorophenyl)-N-methyl-1-phenylmethanamine
CID 43481546
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol (CID 6610776) is 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol is Oc1ccc(F)cc1C(Nn1cnnc1)c1ccccc1.
What is the InChIKey of 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is HTUZFGFLTNYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-12-6-7-14(21)13(8-12)15(11-4-2-1-3-5-11)19-20-9-17-18-10-20/h1-10,15,19,21H.
What are the key properties of 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol?
4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 284.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[phenyl-(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 6610776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).