3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole

C12H18ClF2N3O — CID 114226809

IUPAC3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H18ClF2N3O/c1-19-6-5-18-10(8-13)16-17-11(18)9-3-2-4-12(14,15)7-9/h9H,2-8H2,1H3
InChIKeyFJHPHIMSQHBLQL-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.96
Rot. Bonds5

About 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 114226809) has the molecular formula C12H18ClF2N3O and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID114226809
Molecular FormulaC12H18ClF2N3O
Molecular Weight293.75 g/mol
Exact Mass293.11
IUPAC Name3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H18ClF2N3O/c1-19-6-5-18-10(8-13)16-17-11(18)9-3-2-4-12(14,15)7-9/h9H,2-8H2,1H3
InChIKeyFJHPHIMSQHBLQL-UHFFFAOYSA-N
XLogP2.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 114226809) is 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1C1CCCC(F)(F)C1.
What is the InChIKey of 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is FJHPHIMSQHBLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF2N3O/c1-19-6-5-18-10(8-13)16-17-11(18)9-3-2-4-12(14,15)7-9/h9H,2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 293.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,3-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 114226809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).