4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole

C9H12F4IN3 — CID 11559639

IUPAC4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole
SMILESCCCCc1nnn(CC(F)(F)C(F)F)c1I
InChIInChI=1S/C9H12F4IN3/c1-2-3-4-6-7(14)17(16-15-6)5-9(12,13)8(10)11/h8H,2-5H2,1H3
InChIKeyNPHNPCXEFGHGNA-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.13
Rot. Bonds6

About 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole

4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole (PubChem CID 11559639) has the molecular formula C9H12F4IN3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole.

Molecular Properties

Compound Name4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole
PubChem CID11559639
Molecular FormulaC9H12F4IN3
Molecular Weight365.11 g/mol
Exact Mass365.00
IUPAC Name4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole
SMILESCCCCc1nnn(CC(F)(F)C(F)F)c1I
InChIInChI=1S/C9H12F4IN3/c1-2-3-4-6-7(14)17(16-15-6)5-9(12,13)8(10)11/h8H,2-5H2,1H3
InChIKeyNPHNPCXEFGHGNA-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole?
The IUPAC name of 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole (CID 11559639) is 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole.
What is the SMILES notation for 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole?
The canonical SMILES for 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole is CCCCc1nnn(CC(F)(F)C(F)F)c1I.
What is the InChIKey of 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole?
The InChIKey is NPHNPCXEFGHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4IN3/c1-2-3-4-6-7(14)17(16-15-6)5-9(12,13)8(10)11/h8H,2-5H2,1H3.
What are the key properties of 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole?
4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole has a molecular weight of 365.11 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole is sourced from PubChem (CID 11559639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).