3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

C13H19ClF3N3 — CID 104622989

IUPAC3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19ClF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3
InChIKeyNGSKOTVVUMVYTP-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.43
Rot. Bonds3

About 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 104622989) has the molecular formula C13H19ClF3N3 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
PubChem CID104622989
Molecular FormulaC13H19ClF3N3
Molecular Weight309.76 g/mol
Exact Mass309.12
IUPAC Name3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19ClF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3
InChIKeyNGSKOTVVUMVYTP-UHFFFAOYSA-N
XLogP4.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934618
3-(Chloromethyl)-4-cyclopropyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934655
4-Tert-butyl-3-(chloromethyl)-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934697
3-(Chloromethyl)-4-ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934741
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-ethyl-1,2,4-triazole
CID 81934790
3-(Chloromethyl)-4-ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934851
3-(Chloromethyl)-4-propyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934896
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-propyl-1,2,4-triazole
CID 81934945
3-(Chloromethyl)-4-propyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934991
3-(Chloromethyl)-4-methyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935035
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-methyl-1,2,4-triazole
CID 81935036
3-(Chloromethyl)-4-methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935086

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (CID 104622989) is 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is CC(C)n1c(CCl)nnc1C1CCCCC1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is NGSKOTVVUMVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3/c1-8(2)20-11(7-14)18-19-12(20)9-5-3-4-6-10(9)13(15,16)17/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 309.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 104622989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).