3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole

C10H16ClN3O — CID 115398131

IUPAC3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1C1CCOC1C
InChIInChI=1S/C10H16ClN3O/c1-3-14-9(6-11)12-13-10(14)8-4-5-15-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeySEVXNDXOXXEUFT-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.93
Rot. Bonds3

About 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole (PubChem CID 115398131) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
PubChem CID115398131
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1C1CCOC1C
InChIInChI=1S/C10H16ClN3O/c1-3-14-9(6-11)12-13-10(14)8-4-5-15-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeySEVXNDXOXXEUFT-UHFFFAOYSA-N
XLogP1.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.93
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)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 114241824
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
[4-ethyl-5-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methanamine
CID 112593552
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570
4-(2-methoxyethyl)-5-(2-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonamide
CID 113366276
3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 115398528
4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole
CID 79762402
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole (CID 115398131) is 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole is CCn1c(CCl)nnc1C1CCOC1C.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole?
The InChIKey is SEVXNDXOXXEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-3-14-9(6-11)12-13-10(14)8-4-5-15-7(8)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 115398131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).