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

C12H6F17N3 — CID 123138478

IUPAC3-(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
SMILESCc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C12H6F17N3/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-2H3
InChIKeyHIFSIBIJBUOFLQ-UHFFFAOYSA-N
MW515.17 g/mol
LogP5.59
Rot. Bonds7

About 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

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 (PubChem CID 123138478) has the molecular formula C12H6F17N3 and a molecular weight of 515.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID123138478
Molecular FormulaC12H6F17N3
Molecular Weight515.17 g/mol
Exact Mass515.03
IUPAC Name3-(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
SMILESCc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C12H6F17N3/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-2H3
InChIKeyHIFSIBIJBUOFLQ-UHFFFAOYSA-N
XLogP5.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.17
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-Methoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1-propyl-1,2,4-triazole
CID 11168140
1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-3-pyrrolidin-1-yl-1,2,4-triazole
CID 11168351
3-Methoxy-1-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
CID 11752000
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-1,2,4-triazole
CID 59585176
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate
CID 87309263
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 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?
The InChIKey is HIFSIBIJBUOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F17N3/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-2H3.
What are the key properties of 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?
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 has a molecular weight of 515.17 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123138478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).