1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide

C6H9F3IN3 — CID 11141311

IUPAC1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide
SMILESCn1c[n+](CCC(F)(F)F)cn1.[I-]
InChIInChI=1S/C6H9F3N3.HI/c1-11-5-12(4-10-11)3-2-6(7,8)9;/h4-5H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyDQLKURXZSJUTKA-UHFFFAOYSA-M
MW307.06 g/mol
LogP-2.34
Rot. Bonds2

About 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide

1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide (PubChem CID 11141311) has the molecular formula C6H9F3IN3 and a molecular weight of 307.06 g/mol. Its IUPAC name is 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide
PubChem CID11141311
Molecular FormulaC6H9F3IN3
Molecular Weight307.06 g/mol
Exact Mass306.98
IUPAC Name1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide
SMILESCn1c[n+](CCC(F)(F)F)cn1.[I-]
InChIInChI=1S/C6H9F3N3.HI/c1-11-5-12(4-10-11)3-2-6(7,8)9;/h4-5H,2-3H2,1H3;1H/q+1;/p-1
InChIKeyDQLKURXZSJUTKA-UHFFFAOYSA-M
XLogP-2.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide?
The IUPAC name of 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide (CID 11141311) is 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide is Cn1c[n+](CCC(F)(F)F)cn1.[I-].
What is the InChIKey of 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide?
The InChIKey is DQLKURXZSJUTKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9F3N3.HI/c1-11-5-12(4-10-11)3-2-6(7,8)9;/h4-5H,2-3H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide?
1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide has a molecular weight of 307.06 g/mol, XLogP of -2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 11141311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).