(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone

C12H18BrN3O2 — CID 106461731

IUPAC(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
SMILESCOC1(C(=O)c2c(Br)nnn2C)CCC(C)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-4-6-12(18-3,7-5-8)10(17)9-11(13)14-15-16(9)2/h8H,4-7H2,1-3H3
InChIKeyHYZZBCMCYHXPPR-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.36
Rot. Bonds3

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

(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone (PubChem CID 106461731) 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-methoxy-4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
PubChem CID106461731
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
SMILESCOC1(C(=O)c2c(Br)nnn2C)CCC(C)CC1
InChIInChI=1S/C12H18BrN3O2/c1-8-4-6-12(18-3,7-5-8)10(17)9-11(13)14-15-16(9)2/h8H,4-7H2,1-3H3
InChIKeyHYZZBCMCYHXPPR-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methoxy-4-methylcyclohexyl)-(3-methyltriazol-4-yl)methanone
CID 114686283
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
CID 106461728
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088
(4-bromothiophen-3-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 116749151
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(1-ethyl-4-methoxypyrazol-5-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 114642771
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 114642817
(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
CID 106461753

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone (CID 106461731) is (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone is COC1(C(=O)c2c(Br)nnn2C)CCC(C)CC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
The InChIKey is HYZZBCMCYHXPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-4-6-12(18-3,7-5-8)10(17)9-11(13)14-15-16(9)2/h8H,4-7H2,1-3H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone has a molecular weight of 316.20 g/mol, XLogP of 2.36, 3 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-methoxy-4-methylcyclohexyl)methanone is sourced from PubChem (CID 106461731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).