2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol

C9H11F2N5O — CID 72923113

IUPAC2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol
SMILESCc1nc(-c2ccn(C(F)F)n2)n(CCO)n1
InChIInChI=1S/C9H11F2N5O/c1-6-12-8(15(13-6)4-5-17)7-2-3-16(14-7)9(10)11/h2-3,9,17H,4-5H2,1H3
InChIKeyBLKBAHWGLNVFIG-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.84
Rot. Bonds4

About 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol

2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol (PubChem CID 72923113) has the molecular formula C9H11F2N5O and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol
PubChem CID72923113
Molecular FormulaC9H11F2N5O
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol
SMILESCc1nc(-c2ccn(C(F)F)n2)n(CCO)n1
InChIInChI=1S/C9H11F2N5O/c1-6-12-8(15(13-6)4-5-17)7-2-3-16(14-7)9(10)11/h2-3,9,17H,4-5H2,1H3
InChIKeyBLKBAHWGLNVFIG-UHFFFAOYSA-N
XLogP0.84
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol (CID 72923113) is 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol is Cc1nc(-c2ccn(C(F)F)n2)n(CCO)n1.
What is the InChIKey of 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
The InChIKey is BLKBAHWGLNVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5O/c1-6-12-8(15(13-6)4-5-17)7-2-3-16(14-7)9(10)11/h2-3,9,17H,4-5H2,1H3.
What are the key properties of 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol?
2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol has a molecular weight of 243.22 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72923113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).