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

C12H15FN6 — CID 102798006

IUPAC(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccncc3F)n2)CCN1
InChIInChI=1S/C12H15FN6/c1-8-7-19(5-4-15-8)12-16-11(17-18-12)9-2-3-14-6-10(9)13/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyHOONJDFCMABCKZ-QMMMGPOBSA-N
MW262.29 g/mol
LogP0.80
Rot. Bonds2

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

(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798006) has the molecular formula C12H15FN6 and a molecular weight of 262.29 g/mol. Its IUPAC name is (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798006
Molecular FormulaC12H15FN6
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccncc3F)n2)CCN1
InChIInChI=1S/C12H15FN6/c1-8-7-19(5-4-15-8)12-16-11(17-18-12)9-2-3-14-6-10(9)13/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1
InChIKeyHOONJDFCMABCKZ-QMMMGPOBSA-N
XLogP0.80
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107950171
(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798006) is (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(-c3ccncc3F)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is HOONJDFCMABCKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN6/c1-8-7-19(5-4-15-8)12-16-11(17-18-12)9-2-3-14-6-10(9)13/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 262.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).