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

C12H18ClF2N3 — CID 114226812

IUPAC3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCC(F)(F)C1
InChIInChI=1S/C12H18ClF2N3/c1-8(2)7-18-10(6-13)16-17-11(18)9-3-4-12(14,15)5-9/h8-9H,3-7H2,1-2H3
InChIKeySPBBZWMBDFHYEX-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.58
Rot. Bonds4

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

3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 114226812) has the molecular formula C12H18ClF2N3 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID114226812
Molecular FormulaC12H18ClF2N3
Molecular Weight277.75 g/mol
Exact Mass277.12
IUPAC Name3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCC(F)(F)C1
InChIInChI=1S/C12H18ClF2N3/c1-8(2)7-18-10(6-13)16-17-11(18)9-3-4-12(14,15)5-9/h8-9H,3-7H2,1-2H3
InChIKeySPBBZWMBDFHYEX-UHFFFAOYSA-N
XLogP3.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 114226812) is 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1CCC(F)(F)C1.
What is the InChIKey of 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is SPBBZWMBDFHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF2N3/c1-8(2)7-18-10(6-13)16-17-11(18)9-3-4-12(14,15)5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 277.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,3-difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 114226812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).