3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol

C13H17FN4O — CID 107715270

IUPAC3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
SMILESCC(NCCc1ncn(C)n1)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN4O/c1-9(11-4-3-10(19)7-12(11)14)15-6-5-13-16-8-18(2)17-13/h3-4,7-9,15,19H,5-6H2,1-2H3
InChIKeySIHZBVCJBKRCGU-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.55
Rot. Bonds5

About 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol

3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol (PubChem CID 107715270) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
PubChem CID107715270
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
SMILESCC(NCCc1ncn(C)n1)c1ccc(O)cc1F
InChIInChI=1S/C13H17FN4O/c1-9(11-4-3-10(19)7-12(11)14)15-6-5-13-16-8-18(2)17-13/h3-4,7-9,15,19H,5-6H2,1-2H3
InChIKeySIHZBVCJBKRCGU-UHFFFAOYSA-N
XLogP1.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681764
3-fluoro-4-[1-[2-(2-methylpyrazol-3-yl)ethylamino]ethyl]phenol
CID 107715491
1-(2-methoxy-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681238
3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
CID 107715438
3-fluoro-4-[1-[2-(2-methoxyphenyl)ethylamino]ethyl]phenol
CID 106259746
3-fluoro-4-[1-(5-methylhexylamino)ethyl]phenol
CID 107715334
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
4-[1-(2-cyclopropylethylamino)ethyl]-3-fluorophenol
CID 107715210
3-fluoro-4-[1-[(2-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 107715132
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 80681632
4-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]-3-fluorophenol
CID 107715487

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol?
The IUPAC name of 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol (CID 107715270) is 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol is CC(NCCc1ncn(C)n1)c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol?
The InChIKey is SIHZBVCJBKRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-9(11-4-3-10(19)7-12(11)14)15-6-5-13-16-8-18(2)17-13/h3-4,7-9,15,19H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol?
3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol has a molecular weight of 264.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol is sourced from PubChem (CID 107715270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).