N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine

C12H23BrN6 — CID 106462720

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)nnn1C)C1CN(C)CCN1C
InChIInChI=1S/C12H23BrN6/c1-5-14-10(11-12(13)15-16-19(11)4)9-8-17(2)6-7-18(9)3/h9-10,14H,5-8H2,1-4H3
InChIKeyBRLDWQRUEPRHQY-UHFFFAOYSA-N
MW331.26 g/mol
LogP0.47
Rot. Bonds4

About N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine

N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine (PubChem CID 106462720) has the molecular formula C12H23BrN6 and a molecular weight of 331.26 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
PubChem CID106462720
Molecular FormulaC12H23BrN6
Molecular Weight331.26 g/mol
Exact Mass330.12
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)nnn1C)C1CN(C)CCN1C
InChIInChI=1S/C12H23BrN6/c1-5-14-10(11-12(13)15-16-19(11)4)9-8-17(2)6-7-18(9)3/h9-10,14H,5-8H2,1-4H3
InChIKeyBRLDWQRUEPRHQY-UHFFFAOYSA-N
XLogP0.47
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 114657756
N-[(5-bromo-3-methyltriazol-4-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106462913
N-[(1,4-dimethylpiperazin-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688546
N-[(4-bromo-1-methylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]propan-1-amine
CID 114657765
N-[(1,4-dimethylpiperazin-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 79658937
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylpropan-1-amine
CID 106462146
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 106464880
N-[cyclohepten-1-yl-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 106653850
1-(5-bromo-3-methyltriazol-4-yl)-1-(4-ethylmorpholin-2-yl)-N-methylmethanamine
CID 106462722
2-(5-bromothiophen-2-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-ethylethanamine
CID 79658778
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 106462385
1-(1,4-dimethylpiperazin-2-yl)-2-ethoxy-N-ethylethanamine
CID 79659517

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine (CID 106462720) is N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine is CCNC(c1c(Br)nnn1C)C1CN(C)CCN1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine?
The InChIKey is BRLDWQRUEPRHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN6/c1-5-14-10(11-12(13)15-16-19(11)4)9-8-17(2)6-7-18(9)3/h9-10,14H,5-8H2,1-4H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine?
N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine has a molecular weight of 331.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 106462720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).