[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol

C10H11F3IN5O — CID 166560240

IUPAC[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCCn1cc(C(O)c2nn(C)nc2I)c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3IN5O/c1-3-19-4-5(8(16-19)10(11,12)13)7(20)6-9(14)17-18(2)15-6/h4,7,20H,3H2,1-2H3
InChIKeyVTMJYZYRJYHMTJ-UHFFFAOYSA-N
MW401.13 g/mol
LogP1.74
Rot. Bonds3

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

[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (PubChem CID 166560240) has the molecular formula C10H11F3IN5O and a molecular weight of 401.13 g/mol. Its IUPAC name is [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
PubChem CID166560240
Molecular FormulaC10H11F3IN5O
Molecular Weight401.13 g/mol
Exact Mass401.00
IUPAC Name[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol
SMILESCCn1cc(C(O)c2nn(C)nc2I)c(C(F)(F)F)n1
InChIInChI=1S/C10H11F3IN5O/c1-3-19-4-5(8(16-19)10(11,12)13)7(20)6-9(14)17-18(2)15-6/h4,7,20H,3H2,1-2H3
InChIKeyVTMJYZYRJYHMTJ-UHFFFAOYSA-N
XLogP1.74
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.13
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol (CID 166560240) is [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol.
What is the SMILES notation for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The canonical SMILES for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is CCn1cc(C(O)c2nn(C)nc2I)c(C(F)(F)F)n1.
What is the InChIKey of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
The InChIKey is VTMJYZYRJYHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3IN5O/c1-3-19-4-5(8(16-19)10(11,12)13)7(20)6-9(14)17-18(2)15-6/h4,7,20H,3H2,1-2H3.
What are the key properties of [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol?
[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol has a molecular weight of 401.13 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(5-iodo-2-methyltriazol-4-yl)methanol is sourced from PubChem (CID 166560240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).