(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone

C9H13BrN4O2 — CID 106464096

IUPAC(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
SMILESCOC1CNC(C(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C9H13BrN4O2/c1-14-7(9(10)12-13-14)8(15)6-3-5(16-2)4-11-6/h5-6,11H,3-4H2,1-2H3
InChIKeyIOZDNNOVFHBTSR-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.14
Rot. Bonds3

About (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone (PubChem CID 106464096) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
PubChem CID106464096
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
SMILESCOC1CNC(C(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C9H13BrN4O2/c1-14-7(9(10)12-13-14)8(15)6-3-5(16-2)4-11-6/h5-6,11H,3-4H2,1-2H3
InChIKeyIOZDNNOVFHBTSR-UHFFFAOYSA-N
XLogP0.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone (CID 106464096) is (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone is COC1CNC(C(=O)c2c(Br)nnn2C)C1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone?
The InChIKey is IOZDNNOVFHBTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-14-7(9(10)12-13-14)8(15)6-3-5(16-2)4-11-6/h5-6,11H,3-4H2,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone has a molecular weight of 289.13 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(4-methoxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 106464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).