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

C14H18BrN5 — CID 107981789

IUPAC1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cccc(-c2nc(N3CCNC(C)C3)n[nH]2)c1Br
InChIInChI=1S/C14H18BrN5/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)
InChIKeyIXGJTIMNCBIEST-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.34
Rot. Bonds2

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

1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 107981789) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID107981789
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cccc(-c2nc(N3CCNC(C)C3)n[nH]2)c1Br
InChIInChI=1S/C14H18BrN5/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)
InChIKeyIXGJTIMNCBIEST-UHFFFAOYSA-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

(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
(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
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 107981789) is 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is Cc1cccc(-c2nc(N3CCNC(C)C3)n[nH]2)c1Br.
What is the InChIKey of 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is IXGJTIMNCBIEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/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).
What are the key properties of 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-(2-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 1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 107981789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).