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

C13H15BrFN5 — CID 107950171

IUPAC(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CCN1
InChIInChI=1S/C13H15BrFN5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-11(15)10(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyMSBPCKGDCSYACV-QMMMGPOBSA-N
MW340.20 g/mol
LogP2.17
Rot. Bonds2

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

(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 107950171) has the molecular formula C13H15BrFN5 and a molecular weight of 340.20 g/mol. Its IUPAC name is (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID107950171
Molecular FormulaC13H15BrFN5
Molecular Weight340.20 g/mol
Exact Mass339.05
IUPAC Name(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CCN1
InChIInChI=1S/C13H15BrFN5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-11(15)10(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyMSBPCKGDCSYACV-QMMMGPOBSA-N
XLogP2.17
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
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
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107950153
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 107950171) is (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is MSBPCKGDCSYACV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrFN5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-11(15)10(14)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 340.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 107950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).