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

C12H18BrN3O2 — CID 106461728

IUPAC(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
SMILESCCOC1(C(=O)c2c(Br)nnn2C)CCCCC1
InChIInChI=1S/C12H18BrN3O2/c1-3-18-12(7-5-4-6-8-12)10(17)9-11(13)14-15-16(9)2/h3-8H2,1-2H3
InChIKeyOLXGBTUSPTVTKE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.50
Rot. Bonds4

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

(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone (PubChem CID 106461728) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
PubChem CID106461728
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
SMILESCCOC1(C(=O)c2c(Br)nnn2C)CCCCC1
InChIInChI=1S/C12H18BrN3O2/c1-3-18-12(7-5-4-6-8-12)10(17)9-11(13)14-15-16(9)2/h3-8H2,1-2H3
InChIKeyOLXGBTUSPTVTKE-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088
(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 106461731
(4-chloro-1-ethylpyrazol-5-yl)-(1-ethoxycycloheptyl)methanone
CID 114642836
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364
(5-bromo-3-methyltriazol-4-yl)-(1-phenylcyclopentyl)methanone
CID 106461541
(1-ethoxycyclohexyl)-(3-propyltriazol-4-yl)methanone
CID 114686277
(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
CID 116750698
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
[(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycycloheptyl)methyl]hydrazine
CID 106466257
(1-ethoxycycloheptyl)-(1-propylpyrazol-4-yl)methanone
CID 116750733
(1-ethoxycyclohexyl)-(5-fluoro-3-pyridinyl)methanone
CID 116748235

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone (CID 106461728) is (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone is CCOC1(C(=O)c2c(Br)nnn2C)CCCCC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone?
The InChIKey is OLXGBTUSPTVTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-18-12(7-5-4-6-8-12)10(17)9-11(13)14-15-16(9)2/h3-8H2,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone has a molecular weight of 316.20 g/mol, XLogP of 2.50, 4 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)-(1-ethoxycyclohexyl)methanone is sourced from PubChem (CID 106461728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).