3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C10H13ClF5N3 — CID 151133373

IUPAC3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCCCCCCc1nnc(Cl)n1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13ClF5N3/c1-2-3-4-5-6-7-17-18-8(11)19(7)10(15,16)9(12,13)14/h2-6H2,1H3
InChIKeyMURWTCWSZXQCGU-UHFFFAOYSA-N
MW305.68 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 151133373) has the molecular formula C10H13ClF5N3 and a molecular weight of 305.68 g/mol. Its IUPAC name is 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID151133373
Molecular FormulaC10H13ClF5N3
Molecular Weight305.68 g/mol
Exact Mass305.07
IUPAC Name3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCCCCCCc1nnc(Cl)n1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13ClF5N3/c1-2-3-4-5-6-7-17-18-8(11)19(7)10(15,16)9(12,13)14/h2-6H2,1H3
InChIKeyMURWTCWSZXQCGU-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-4,5-dimethyl-1,2,4-triazole
CID 123138478
3-Chloro-5-propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 63384887
3-Chloro-5-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385161
3-Chloro-5-propyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215633
3-Chloro-5-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
CID 106291258
3-Chloro-5-propyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
CID 106291263
3-Chloro-4-(2,2-difluoroethyl)-5-propyl-1,2,4-triazole
CID 115408772
3-Chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522346
3-Chloro-5-ethyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522348

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 151133373) is 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is CCCCCCc1nnc(Cl)n1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is MURWTCWSZXQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF5N3/c1-2-3-4-5-6-7-17-18-8(11)19(7)10(15,16)9(12,13)14/h2-6H2,1H3.
What are the key properties of 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 305.68 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 151133373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).