(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine

C13H14F3N5 — CID 102798133

IUPAC(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cc(F)c(F)c(F)c3)n2)CCN1
InChIInChI=1S/C13H14F3N5/c1-7-6-21(3-2-17-7)13-18-12(19-20-13)8-4-9(14)11(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3,(H,18,19,20)/t7-/m0/s1
InChIKeyKQZQGPGSCJLBOI-ZETCQYMHSA-N
MW297.28 g/mol
LogP1.69
Rot. Bonds2

About (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine

(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102798133) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102798133
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cc(F)c(F)c(F)c3)n2)CCN1
InChIInChI=1S/C13H14F3N5/c1-7-6-21(3-2-17-7)13-18-12(19-20-13)8-4-9(14)11(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3,(H,18,19,20)/t7-/m0/s1
InChIKeyKQZQGPGSCJLBOI-ZETCQYMHSA-N
XLogP1.69
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088
(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107950171
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798174
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798006
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102798133) is (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine is C[C@H]1CN(c2n[nH]c(-c3cc(F)c(F)c(F)c3)n2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is KQZQGPGSCJLBOI-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-7-6-21(3-2-17-7)13-18-12(19-20-13)8-4-9(14)11(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3,(H,18,19,20)/t7-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 297.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).