3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole

C11H18Cl5N3 — CID 69382257

IUPAC3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCCC1N(CCC)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl5N3/c1-3-5-6-9-18(8-17-19(9)7-4-2)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyOXRWIPPDTRMRSS-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.98
Rot. Bonds6

About 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole

3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 69382257) has the molecular formula C11H18Cl5N3 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID69382257
Molecular FormulaC11H18Cl5N3
Molecular Weight369.55 g/mol
Exact Mass366.99
IUPAC Name3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCCC1N(CCC)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl5N3/c1-3-5-6-9-18(8-17-19(9)7-4-2)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyOXRWIPPDTRMRSS-UHFFFAOYSA-N
XLogP4.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-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

2-ethyl-4-(1,1,2,2,2-pentachloroethyl)-3-propyl-3H-1,2,4-triazole
CID 69384514
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69385913
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (CID 69382257) is 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is CCCCC1N(CCC)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is OXRWIPPDTRMRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl5N3/c1-3-5-6-9-18(8-17-19(9)7-4-2)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 369.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69382257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).