1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine

C13H17FN6 — CID 102797345

IUPAC1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(-c3cncc(F)c3)n2)CC(C)N1
InChIInChI=1S/C13H17FN6/c1-8-6-20(7-9(2)16-8)13-17-12(18-19-13)10-3-11(14)5-15-4-10/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLMRSYVJOMRIHTO-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.19
Rot. Bonds2

About 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine

1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (PubChem CID 102797345) has the molecular formula C13H17FN6 and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
PubChem CID102797345
Molecular FormulaC13H17FN6
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(-c3cncc(F)c3)n2)CC(C)N1
InChIInChI=1S/C13H17FN6/c1-8-6-20(7-9(2)16-8)13-17-12(18-19-13)10-3-11(14)5-15-4-10/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLMRSYVJOMRIHTO-UHFFFAOYSA-N
XLogP1.19
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797447
1-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797405
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136678095
1-[5-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797310
4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
CID 136750843
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797309
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797316
1-[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797380
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
3,5-dimethyl-1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797402

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (CID 102797345) is 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine is CC1CN(c2n[nH]c(-c3cncc(F)c3)n2)CC(C)N1.
What is the InChIKey of 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The InChIKey is LMRSYVJOMRIHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6/c1-8-6-20(7-9(2)16-8)13-17-12(18-19-13)10-3-11(14)5-15-4-10/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine has a molecular weight of 276.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine is sourced from PubChem (CID 102797345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).