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

C14H18BrN5 — CID 102797838

IUPAC(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)ccc1Br
InChIInChI=1S/C14H18BrN5/c1-9-7-11(3-4-12(9)15)13-17-14(19-18-13)20-6-5-16-10(2)8-20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18,19)/t10-/m1/s1
InChIKeyBDCHLJNCORWZCC-SNVBAGLBSA-N
MW336.24 g/mol
LogP2.34
Rot. Bonds2

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

(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797838) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797838
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)ccc1Br
InChIInChI=1S/C14H18BrN5/c1-9-7-11(3-4-12(9)15)13-17-14(19-18-13)20-6-5-16-10(2)8-20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18,19)/t10-/m1/s1
InChIKeyBDCHLJNCORWZCC-SNVBAGLBSA-N
XLogP2.34
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
(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
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
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
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797838) is (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is Cc1cc(-c2nc(N3CCN[C@H](C)C3)n[nH]2)ccc1Br.
What is the InChIKey of (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is BDCHLJNCORWZCC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-9-7-11(3-4-12(9)15)13-17-14(19-18-13)20-6-5-16-10(2)8-20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18,19)/t10-/m1/s1.
What are the key properties of (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 336.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).