(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone

C10H12BrN3O — CID 106461763

IUPAC(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1=CCCCC1
InChIInChI=1S/C10H12BrN3O/c1-14-8(10(11)12-13-14)9(15)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyULHLDIMAZPSWBQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.26
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone (PubChem CID 106461763) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
PubChem CID106461763
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
SMILESCn1nnc(Br)c1C(=O)C1=CCCCC1
InChIInChI=1S/C10H12BrN3O/c1-14-8(10(11)12-13-14)9(15)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyULHLDIMAZPSWBQ-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 130597637
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156
(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
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
(5-amino-1-methylpyrazol-4-yl)-(cycloocten-1-yl)methanone
CID 106651903
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726
[(1E)-cycloocten-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 106651894
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
CID 106461728
cyclohepten-1-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 106655994

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone (CID 106461763) is (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone is Cn1nnc(Br)c1C(=O)C1=CCCCC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone?
The InChIKey is ULHLDIMAZPSWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-14-8(10(11)12-13-14)9(15)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone has a molecular weight of 270.13 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone is sourced from PubChem (CID 106461763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).