[3-[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]methanone

C34H26F8N8O2 — CID 118903138

IUPAC[3-[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]methanone
SMILESCCn1nc(-c2ccc(F)cc2)nc1-c1c(CO)ccnc1C(F)(F)F.CCn1nc(-c2ccc(F)cc2)nc1C(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N4O.C17H12F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)13-11(9-26)7-8-22-14(13)17(19,20)21;1-2-25-16(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/h3-8,26H,2,9H2,1H3;3-9H,2H2,1H3
InChIKeyKSZPYAAPYLYSTC-UHFFFAOYSA-N
MW730.62 g/mol
LogP7.43
Rot. Bonds8

About [3-[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]methanone

[3-[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]methanone (PubChem CID 118903138) has the molecular formula C34H26F8N8O2 and a molecular weight of 730.62 g/mol. Its IUPAC name is [3-[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]methanone.

Molecular Properties

Compound Name[3-[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]methanone
PubChem CID118903138
Molecular FormulaC34H26F8N8O2
Molecular Weight730.62 g/mol
Exact Mass730.21
IUPAC Name[3-[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]methanone
SMILESCCn1nc(-c2ccc(F)cc2)nc1-c1c(CO)ccnc1C(F)(F)F.CCn1nc(-c2ccc(F)cc2)nc1C(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H14F4N4O.C17H12F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)13-11(9-26)7-8-22-14(13)17(19,20)21;1-2-25-16(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/h3-8,26H,2,9H2,1H3;3-9H,2H2,1H3
InChIKeyKSZPYAAPYLYSTC-UHFFFAOYSA-N
XLogP7.43
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-[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]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[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]methanone?
The IUPAC name of [3-[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]methanone (CID 118903138) is [3-[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]methanone.
What is the SMILES notation for [3-[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]methanone?
The canonical SMILES for [3-[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]methanone is CCn1nc(-c2ccc(F)cc2)nc1-c1c(CO)ccnc1C(F)(F)F.CCn1nc(-c2ccc(F)cc2)nc1C(=O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of [3-[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]methanone?
The InChIKey is KSZPYAAPYLYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O.C17H12F4N4O/c1-2-25-16(23-15(24-25)10-3-5-12(18)6-4-10)13-11(9-26)7-8-22-14(13)17(19,20)21;1-2-25-16(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/h3-8,26H,2,9H2,1H3;3-9H,2H2,1H3.
What are the key properties of [3-[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]methanone?
[3-[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]methanone has a molecular weight of 730.62 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[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]methanone is sourced from PubChem (CID 118903138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).