5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one

C10H16BrN3O — CID 156847353

IUPAC5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(Br)nn(CC2CCCCC2)c1=O
InChIInChI=1S/C10H16BrN3O/c1-13-9(11)12-14(10(13)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyLUVSSBYXYNSMOT-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.92
Rot. Bonds2

About 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one

5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 156847353) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID156847353
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(Br)nn(CC2CCCCC2)c1=O
InChIInChI=1S/C10H16BrN3O/c1-13-9(11)12-14(10(13)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyLUVSSBYXYNSMOT-UHFFFAOYSA-N
XLogP1.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
CID 127797786
2-[2-(Bromomethyl)-2-propylpentyl]-4-methyl-1,2,4-triazol-3-one
CID 81946942
2-[[1-(Bromomethyl)cyclohexyl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 81947278
2-(Cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 104046739
2-(2-Ethylhexyl)-4-methyl-1,2,4-triazol-3-one
CID 104626133
4-Methyl-2-(4-methylpentyl)-1,2,4-triazol-3-one
CID 116626794
4-Methyl-2-(2-methylpentyl)-1,2,4-triazol-3-one
CID 116626813
3-cyclohexyl-1-(cyclopropylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953784
2-(Cyclohexylmethyl)-4-methyl-5-(methylamino)-1,2,4-triazol-3-one
CID 156847460
2-(Cyclohexylmethyl)-5-methoxy-4-methyl-1,2,4-triazol-3-one
CID 167867362

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one (CID 156847353) is 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(Br)nn(CC2CCCCC2)c1=O.
What is the InChIKey of 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is LUVSSBYXYNSMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-13-9(11)12-14(10(13)15)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one?
5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 274.16 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 156847353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).