(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone

C9H13BrN4O2 — CID 106464099

IUPAC(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone
SMILESCNC1COCC1C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H13BrN4O2/c1-11-6-4-16-3-5(6)8(15)7-9(10)12-13-14(7)2/h5-6,11H,3-4H2,1-2H3
InChIKeyDRJCQAVPRCQPMJ-UHFFFAOYSA-N
MW289.13 g/mol
LogP-0.01
Rot. Bonds3

About (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone

(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone (PubChem CID 106464099) 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-(methylamino)oxolan-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone
PubChem CID106464099
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone
SMILESCNC1COCC1C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H13BrN4O2/c1-11-6-4-16-3-5(6)8(15)7-9(10)12-13-14(7)2/h5-6,11H,3-4H2,1-2H3
InChIKeyDRJCQAVPRCQPMJ-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
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-(methylamino)oxolan-3-yl]methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone (CID 106464099) is (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone is CNC1COCC1C(=O)c1c(Br)nnn1C.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone?
The InChIKey is DRJCQAVPRCQPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-11-6-4-16-3-5(6)8(15)7-9(10)12-13-14(7)2/h5-6,11H,3-4H2,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone?
(5-bromo-3-methyltriazol-4-yl)-[4-(methylamino)oxolan-3-yl]methanone has a molecular weight of 289.13 g/mol, XLogP of -0.01, 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-(methylamino)oxolan-3-yl]methanone is sourced from PubChem (CID 106464099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).