3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole

C13H22ClN3O — CID 114241824

IUPAC3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCOCC1C
InChIInChI=1S/C13H22ClN3O/c1-9(2)7-17-12(6-14)15-16-13(17)11-4-5-18-8-10(11)3/h9-11H,4-8H2,1-3H3
InChIKeyJSNMNEQELICCQA-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.81
Rot. Bonds4

About 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 114241824) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID114241824
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCOCC1C
InChIInChI=1S/C13H22ClN3O/c1-9(2)7-17-12(6-14)15-16-13(17)11-4-5-18-8-10(11)3/h9-11H,4-8H2,1-3H3
InChIKeyJSNMNEQELICCQA-UHFFFAOYSA-N
XLogP2.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 115398528
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
[5-cyclopropyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594183
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
CID 107186376

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole (CID 114241824) is 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1CCOCC1C.
What is the InChIKey of 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JSNMNEQELICCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-9(2)7-17-12(6-14)15-16-13(17)11-4-5-18-8-10(11)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 271.79 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 114241824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).