7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H15BrN6O — CID 80675558

IUPAC7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCN(CCBr)CC3)ncn12
InChIInChI=1S/C11H15BrN6O/c12-1-2-16-3-5-17(6-4-16)9-7-10-14-15-11(19)18(10)8-13-9/h7-8H,1-6H2,(H,15,19)
InChIKeyMVHUDNBGWSXQTN-UHFFFAOYSA-N
MW327.19 g/mol
LogP-0.07
Rot. Bonds3

About 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 80675558) has the molecular formula C11H15BrN6O and a molecular weight of 327.19 g/mol. Its IUPAC name is 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID80675558
Molecular FormulaC11H15BrN6O
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC Name7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCN(CCBr)CC3)ncn12
InChIInChI=1S/C11H15BrN6O/c12-1-2-16-3-5-17(6-4-16)9-7-10-14-15-11(19)18(10)8-13-9/h7-8H,1-6H2,(H,15,19)
InChIKeyMVHUDNBGWSXQTN-UHFFFAOYSA-N
XLogP-0.07
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 80675558) is 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCN(CCBr)CC3)ncn12.
What is the InChIKey of 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MVHUDNBGWSXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6O/c12-1-2-16-3-5-17(6-4-16)9-7-10-14-15-11(19)18(10)8-13-9/h7-8H,1-6H2,(H,15,19).
What are the key properties of 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 327.19 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 80675558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).