1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine

C9H16BrN5 — CID 130487114

IUPAC1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine
SMILESCn1nncc1N1CCN(CCBr)CC1
InChIInChI=1S/C9H16BrN5/c1-13-9(8-11-12-13)15-6-4-14(3-2-10)5-7-15/h8H,2-7H2,1H3
InChIKeyYHJDYOGSVVGTAW-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.33
Rot. Bonds3

About 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine

1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine (PubChem CID 130487114) has the molecular formula C9H16BrN5 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine
PubChem CID130487114
Molecular FormulaC9H16BrN5
Molecular Weight274.17 g/mol
Exact Mass273.06
IUPAC Name1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine
SMILESCn1nncc1N1CCN(CCBr)CC1
InChIInChI=1S/C9H16BrN5/c1-13-9(8-11-12-13)15-6-4-14(3-2-10)5-7-15/h8H,2-7H2,1H3
InChIKeyYHJDYOGSVVGTAW-UHFFFAOYSA-N
XLogP0.33
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methyltriazol-4-yl)piperidin-4-yl]methanamine
CID 130486423
1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)piperazine
CID 80673100
2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile
CID 114222636
2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]pentan-1-amine
CID 114222622
5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole
CID 130487103
1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
CID 80667866
N'-hydroxy-2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]propanimidamide
CID 114222703
(3S)-1-(3-methyltriazol-4-yl)piperidin-3-ol
CID 130486903
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
CID 80671524
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
CID 112639380
4-[4-(2-bromoethyl)piperazin-1-yl]-6-methoxypyrimidine
CID 80673097
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine (CID 130487114) is 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine is Cn1nncc1N1CCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine?
The InChIKey is YHJDYOGSVVGTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN5/c1-13-9(8-11-12-13)15-6-4-14(3-2-10)5-7-15/h8H,2-7H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine?
1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine has a molecular weight of 274.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine is sourced from PubChem (CID 130487114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).