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

C12H20ClN3O — CID 115398570

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCOCC1
InChIInChI=1S/C12H20ClN3O/c1-9(2)8-16-11(7-13)14-15-12(16)10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyVUHDPRAQTTYIHF-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.57
Rot. Bonds4

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

3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 115398570) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID115398570
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCOCC1
InChIInChI=1S/C12H20ClN3O/c1-9(2)8-16-11(7-13)14-15-12(16)10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyVUHDPRAQTTYIHF-UHFFFAOYSA-N
XLogP2.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.57
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-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 114241824
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
[5-cyclopropyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594183
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 115398528
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397251
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944223
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole (CID 115398570) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1CCOCC1.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is VUHDPRAQTTYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)8-16-11(7-13)14-15-12(16)10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 115398570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).