4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

C9H10F2IN5 — CID 166559886

IUPAC4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCn1nc(I)c(Cc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C9H10F2IN5/c1-16-14-7(9(12)15-16)2-6-3-13-17(4-6)5-8(10)11/h3-4,8H,2,5H2,1H3
InChIKeyULMOCYUXXVYZOH-UHFFFAOYSA-N
MW353.11 g/mol
LogP1.47
Rot. Bonds4

About 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (PubChem CID 166559886) has the molecular formula C9H10F2IN5 and a molecular weight of 353.11 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
PubChem CID166559886
Molecular FormulaC9H10F2IN5
Molecular Weight353.11 g/mol
Exact Mass352.99
IUPAC Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole
SMILESCn1nc(I)c(Cc2cnn(CC(F)F)c2)n1
InChIInChI=1S/C9H10F2IN5/c1-16-14-7(9(12)15-16)2-6-3-13-17(4-6)5-8(10)11/h3-4,8H,2,5H2,1H3
InChIKeyULMOCYUXXVYZOH-UHFFFAOYSA-N
XLogP1.47
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 51.47
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-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole (CID 166559886) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is Cn1nc(I)c(Cc2cnn(CC(F)F)c2)n1.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
The InChIKey is ULMOCYUXXVYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2IN5/c1-16-14-7(9(12)15-16)2-6-3-13-17(4-6)5-8(10)11/h3-4,8H,2,5H2,1H3.
What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole?
4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole has a molecular weight of 353.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-5-iodo-2-methyltriazole is sourced from PubChem (CID 166559886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).