1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole

C11H17ClF3N3 — CID 10401599

IUPAC1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)F)nn1C(C)(C)Cl
InChIInChI=1S/C11H17ClF3N3/c1-4-5-6-7-8-16-9(11(13,14)15)17-18(8)10(2,3)12/h4-7H2,1-3H3
InChIKeyMRNHRQBEDFHPHF-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.96
Rot. Bonds5

About 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole

1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10401599) has the molecular formula C11H17ClF3N3 and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10401599
Molecular FormulaC11H17ClF3N3
Molecular Weight283.73 g/mol
Exact Mass283.11
IUPAC Name1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCc1nc(C(F)(F)F)nn1C(C)(C)Cl
InChIInChI=1S/C11H17ClF3N3/c1-4-5-6-7-8-16-9(11(13,14)15)17-18(8)10(2,3)12/h4-7H2,1-3H3
InChIKeyMRNHRQBEDFHPHF-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Pentyl-1-prop-1-en-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 10243685
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
6-Ethyl-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 176983728
3-Hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
CID 150282244
3-Butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole
CID 150492734
3-Butyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 151059421
3-Chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 151133373
3-Butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
CID 151682538
3-Butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole
CID 151854031
3,5-Dibutyl-1-tert-butyl-1,2,4-triazole
CID 58988160
3,5-Dibutyl-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 102349376

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole (CID 10401599) is 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole is CCCCCc1nc(C(F)(F)F)nn1C(C)(C)Cl.
What is the InChIKey of 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is MRNHRQBEDFHPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3/c1-4-5-6-7-8-16-9(11(13,14)15)17-18(8)10(2,3)12/h4-7H2,1-3H3.
What are the key properties of 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole?
1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 283.73 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10401599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).