4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

C10H11F3IN5 — CID 166559904

IUPAC4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCCn1cc(Cc2nn(C)nc2I)c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3IN5/c1-3-19-5-6(8(16-19)10(11,12)13)4-7-9(14)17-18(2)15-7/h5H,3-4H2,1-2H3
InChIKeyADMMHPBQGHOYLR-UHFFFAOYSA-N
MW385.13 g/mol
LogP2.25
Rot. Bonds3

About 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (PubChem CID 166559904) has the molecular formula C10H11F3IN5 and a molecular weight of 385.13 g/mol. Its IUPAC name is 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.

Molecular Properties

Compound Name4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
PubChem CID166559904
Molecular FormulaC10H11F3IN5
Molecular Weight385.13 g/mol
Exact Mass385.00
IUPAC Name4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCCn1cc(Cc2nn(C)nc2I)c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3IN5/c1-3-19-5-6(8(16-19)10(11,12)13)4-7-9(14)17-18(2)15-7/h5H,3-4H2,1-2H3
InChIKeyADMMHPBQGHOYLR-UHFFFAOYSA-N
XLogP2.25
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The IUPAC name of 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (CID 166559904) is 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.
What is the SMILES notation for 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The canonical SMILES for 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is CCn1cc(Cc2nn(C)nc2I)c(C(F)(F)F)n1.
What is the InChIKey of 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The InChIKey is ADMMHPBQGHOYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3IN5/c1-3-19-5-6(8(16-19)10(11,12)13)4-7-9(14)17-18(2)15-7/h5H,3-4H2,1-2H3.
What are the key properties of 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole has a molecular weight of 385.13 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is sourced from PubChem (CID 166559904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).