(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone

C9H10BrN3O2 — CID 130597637

IUPAC(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1=COCCC1
InChIInChI=1S/C9H10BrN3O2/c1-13-7(9(10)11-12-13)8(14)6-3-2-4-15-5-6/h5H,2-4H2,1H3
InChIKeyXYAFQJNLADAFBG-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.45
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone (PubChem CID 130597637) has the molecular formula C9H10BrN3O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
PubChem CID130597637
Molecular FormulaC9H10BrN3O2
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1=COCCC1
InChIInChI=1S/C9H10BrN3O2/c1-13-7(9(10)11-12-13)8(14)6-3-2-4-15-5-6/h5H,2-4H2,1H3
InChIKeyXYAFQJNLADAFBG-UHFFFAOYSA-N
XLogP1.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
CID 106461763
3,4-dihydro-2H-pyran-5-yl-(4-methylthiadiazol-5-yl)methanone
CID 105127375
3,4-dihydro-2H-pyran-5-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 105127413
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
3,4-dihydro-2H-pyran-5-yl-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105127476
(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
CID 106461753
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088
(5-bromo-3-methyltriazol-4-yl)-(2,6-dichlorophenyl)methanone
CID 106464381
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone (CID 130597637) is (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone is Cn1nnc(Br)c1C(=O)C1=COCCC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
The InChIKey is XYAFQJNLADAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2/c1-13-7(9(10)11-12-13)8(14)6-3-2-4-15-5-6/h5H,2-4H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone has a molecular weight of 272.10 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone is sourced from PubChem (CID 130597637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).