(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C14H18FN5 — CID 102798018

IUPAC(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)c1F
InChIInChI=1S/C14H18FN5/c1-9-4-3-5-11(12(9)15)13-17-14(19-18-13)20-7-6-16-10(2)8-20/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyVJXHSPPBOUWUET-JTQLQIEISA-N
MW275.33 g/mol
LogP1.72
Rot. Bonds2

About (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798018) has the molecular formula C14H18FN5 and a molecular weight of 275.33 g/mol. Its IUPAC name is (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798018
Molecular FormulaC14H18FN5
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)c1F
InChIInChI=1S/C14H18FN5/c1-9-4-3-5-11(12(9)15)13-17-14(19-18-13)20-7-6-16-10(2)8-20/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19)/t10-/m0/s1
InChIKeyVJXHSPPBOUWUET-JTQLQIEISA-N
XLogP1.72
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793968
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798006
(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797942
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798018) is (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is Cc1cccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)c1F.
What is the InChIKey of (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is VJXHSPPBOUWUET-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18FN5/c1-9-4-3-5-11(12(9)15)13-17-14(19-18-13)20-7-6-16-10(2)8-20/h3-5,10,16H,6-8H2,1-2H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 275.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).