5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole

C11H18ClN3O — CID 116782495

IUPAC5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole
SMILESCOC(c1n[nH]c(CCl)n1)C1CCCCC1
InChIInChI=1S/C11H18ClN3O/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-12)14-15-11/h8,10H,2-7H2,1H3,(H,13,14,15)
InChIKeyUXJVLMKCICZDID-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.81
Rot. Bonds4

About 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole

5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole (PubChem CID 116782495) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole
PubChem CID116782495
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole
SMILESCOC(c1n[nH]c(CCl)n1)C1CCCCC1
InChIInChI=1S/C11H18ClN3O/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-12)14-15-11/h8,10H,2-7H2,1H3,(H,13,14,15)
InChIKeyUXJVLMKCICZDID-UHFFFAOYSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazol-5-yl]methanol
CID 116782477
4,6-dichloro-2-[cyclohexyl(methoxy)methyl]-5-ethylpyrimidine
CID 116745974
2-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116781447
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
CID 116746394
3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-amine
CID 116743450
1-amino-1-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116743520
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodopyrimidine
CID 116746300
[2-[cyclohexyl(methoxy)methyl]pyrimidin-5-yl]methanol
CID 116779001
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106527287
N-[[2-[cyclohexyl(methoxy)methyl]-6-methylpyrimidin-4-yl]methyl]propan-2-amine
CID 116778665
1-[2-[cyclohexyl(methoxy)methyl]pyrimidin-4-yl]propan-2-amine
CID 116779150
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116743548

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole (CID 116782495) is 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole is COC(c1n[nH]c(CCl)n1)C1CCCCC1.
What is the InChIKey of 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is UXJVLMKCICZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-16-10(8-5-3-2-4-6-8)11-13-9(7-12)14-15-11/h8,10H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole?
5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[cyclohexyl(methoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 116782495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).