2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol

C13H16FN5O — CID 136836431

IUPAC2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C13H16FN5O/c14-9-2-3-11(20)10(8-9)12-16-13(18-17-12)19-6-1-4-15-5-7-19/h2-3,8,15,20H,1,4-7H2,(H,16,17,18)
InChIKeyMJYYLZXTNCPDCM-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.12
Rot. Bonds2

About 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol

2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol (PubChem CID 136836431) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol
PubChem CID136836431
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1-c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C13H16FN5O/c14-9-2-3-11(20)10(8-9)12-16-13(18-17-12)19-6-1-4-15-5-7-19/h2-3,8,15,20H,1,4-7H2,(H,16,17,18)
InChIKeyMJYYLZXTNCPDCM-UHFFFAOYSA-N
XLogP1.12
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812257
1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 107971927
1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796950
1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
CID 102797043
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792664
2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
CID 136967152
1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796987
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102797197
1-[5-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792751
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 103279542
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792860

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol?
The IUPAC name of 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol (CID 136836431) is 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol.
What is the SMILES notation for 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol?
The canonical SMILES for 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol is Oc1ccc(F)cc1-c1nc(N2CCCNCC2)n[nH]1.
What is the InChIKey of 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol?
The InChIKey is MJYYLZXTNCPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c14-9-2-3-11(20)10(8-9)12-16-13(18-17-12)19-6-1-4-15-5-7-19/h2-3,8,15,20H,1,4-7H2,(H,16,17,18).
What are the key properties of 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol?
2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol has a molecular weight of 277.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-4-fluorophenol is sourced from PubChem (CID 136836431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).