4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol

C12H13FN4O — CID 153384749

IUPAC4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol
SMILESNC/C(=C\F)Cn1ncc(-c2ccc(O)cc2)n1
InChIInChI=1S/C12H13FN4O/c13-5-9(6-14)8-17-15-7-12(16-17)10-1-3-11(18)4-2-10/h1-5,7,18H,6,8,14H2/b9-5+
InChIKeyBFFRAXWHDUHNDP-WEVVVXLNSA-N
MW248.26 g/mol
LogP1.46
Rot. Bonds4

About 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol

4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol (PubChem CID 153384749) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol
PubChem CID153384749
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol
SMILESNC/C(=C\F)Cn1ncc(-c2ccc(O)cc2)n1
InChIInChI=1S/C12H13FN4O/c13-5-9(6-14)8-17-15-7-12(16-17)10-1-3-11(18)4-2-10/h1-5,7,18H,6,8,14H2/b9-5+
InChIKeyBFFRAXWHDUHNDP-WEVVVXLNSA-N
XLogP1.46
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-1,2,3-triazol-5-yl)phenol
CID 9815283
4-(1H-1,2,3-triazol-5-yl)phenol
CID 135446116
2-(1H-1,2,3-triazol-4-yl)-phenol
CID 135482065
(E)-3-fluoro-2-[[4-(2-methyltriazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512029
(Z)-3-fluoro-2-[[4-(2-methyltriazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369025
4-{4-[3-(trifluoromethyl)phenyl]-2H-1,2,3-triazol-2-yl}phenol
CID 165900691
4-(1H-pyrazol-3-yl)phenol
CID 135685725
4-(2-Phenyltriazol-4-yl)phenol
CID 135541862
4-[2-[4-(4-Hydroxyphenyl)triazol-2-yl]phenyl]phenol
CID 137133385
4-[4-(2,4-Difluorophenyl)triazol-2-yl]phenol
CID 172433663
4-[4-(4-Fluorophenyl)triazol-2-yl]phenol
CID 172436114
4-(4-Methoxyphenyl)-2-methyltriazole
CID 69292886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol?
The IUPAC name of 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol (CID 153384749) is 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol.
What is the SMILES notation for 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol?
The canonical SMILES for 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol is NC/C(=C\F)Cn1ncc(-c2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol?
The InChIKey is BFFRAXWHDUHNDP-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-5-9(6-14)8-17-15-7-12(16-17)10-1-3-11(18)4-2-10/h1-5,7,18H,6,8,14H2/b9-5+.
What are the key properties of 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol?
4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol has a molecular weight of 248.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]triazol-4-yl]phenol is sourced from PubChem (CID 153384749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).