2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol

C13H13F3N4O — CID 90317590

IUPAC2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol
SMILESOC(Cn1cncn1)C1(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-1-2-10(18-5-9)12(3-4-12)11(21)6-20-8-17-7-19-20/h1-2,5,7-8,11,21H,3-4,6H2
InChIKeyXQQMNOKBDMBLOV-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.78
Rot. Bonds4

About 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol

2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol (PubChem CID 90317590) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol
PubChem CID90317590
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol
SMILESOC(Cn1cncn1)C1(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-1-2-10(18-5-9)12(3-4-12)11(21)6-20-8-17-7-19-20/h1-2,5,7-8,11,21H,3-4,6H2
InChIKeyXQQMNOKBDMBLOV-UHFFFAOYSA-N
XLogP1.78
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol (CID 90317590) is 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol is OC(Cn1cncn1)C1(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol?
The InChIKey is XQQMNOKBDMBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)9-1-2-10(18-5-9)12(3-4-12)11(21)6-20-8-17-7-19-20/h1-2,5,7-8,11,21H,3-4,6H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol?
2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol has a molecular weight of 298.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol is sourced from PubChem (CID 90317590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).