3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole

C10H16ClN3O — CID 115398211

IUPAC3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1CCCO1
InChIInChI=1S/C10H16ClN3O/c1-2-5-14-9(7-11)12-13-10(14)8-4-3-6-15-8/h8H,2-7H2,1H3
InChIKeyIIXMGAVHXZTSFJ-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.28
Rot. Bonds4

About 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole

3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole (PubChem CID 115398211) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
PubChem CID115398211
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C1CCCO1
InChIInChI=1S/C10H16ClN3O/c1-2-5-14-9(7-11)12-13-10(14)8-4-3-6-15-8/h8H,2-7H2,1H3
InChIKeyIIXMGAVHXZTSFJ-UHFFFAOYSA-N
XLogP2.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.28
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-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474
3-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115394978
6-chloro-2-(oxolan-2-yl)-1-propylbenzimidazole
CID 46310785
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115398988
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-cyclopropyl-4,5-dipropyl-1,2,4-triazole
CID 144754875
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
N,4-dimethyl-5-(oxan-2-yl)-1,2,4-triazol-3-amine
CID 112596317
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole (CID 115398211) is 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1C1CCCO1.
What is the InChIKey of 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole?
The InChIKey is IIXMGAVHXZTSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-2-5-14-9(7-11)12-13-10(14)8-4-3-6-15-8/h8H,2-7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).