[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol

C17H14F4N4O — CID 141477882

IUPAC[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCCn1nc(-c2ccc(F)cc2)nc1C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)14(26)11-7-8-22-13(9-11)17(19,20)21/h3-9,14,26H,2H2,1H3
InChIKeyDQTIQIKBEXLBCC-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.60
Rot. Bonds4

About [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol

[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 141477882) has the molecular formula C17H14F4N4O and a molecular weight of 366.32 g/mol. Its IUPAC name is [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID141477882
Molecular FormulaC17H14F4N4O
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCCn1nc(-c2ccc(F)cc2)nc1C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)14(26)11-7-8-22-13(9-11)17(19,20)21/h3-9,14,26H,2H2,1H3
InChIKeyDQTIQIKBEXLBCC-UHFFFAOYSA-N
XLogP3.60
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 141477882) is [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol is CCn1nc(-c2ccc(F)cc2)nc1C(O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is DQTIQIKBEXLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)14(26)11-7-8-22-13(9-11)17(19,20)21/h3-9,14,26H,2H2,1H3.
What are the key properties of [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol?
[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 366.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 141477882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).