2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol

C14H21F2N5O — CID 164638063

IUPAC2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC[C@H](C)Cc1nc(-c2cc(C(F)F)nn2C)n(CCO)n1
InChIInChI=1S/C14H21F2N5O/c1-4-9(2)7-12-17-14(21(19-12)5-6-22)11-8-10(13(15)16)18-20(11)3/h8-9,13,22H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZVEWEYWIJMFGMH-VIFPVBQESA-N
MW313.35 g/mol
LogP2.20
Rot. Bonds7

About 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol

2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 164638063) has the molecular formula C14H21F2N5O and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID164638063
Molecular FormulaC14H21F2N5O
Molecular Weight313.35 g/mol
Exact Mass313.17
IUPAC Name2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC[C@H](C)Cc1nc(-c2cc(C(F)F)nn2C)n(CCO)n1
InChIInChI=1S/C14H21F2N5O/c1-4-9(2)7-12-17-14(21(19-12)5-6-22)11-8-10(13(15)16)18-20(11)3/h8-9,13,22H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZVEWEYWIJMFGMH-VIFPVBQESA-N
XLogP2.20
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol (CID 164638063) is 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol is CC[C@H](C)Cc1nc(-c2cc(C(F)F)nn2C)n(CCO)n1.
What is the InChIKey of 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is ZVEWEYWIJMFGMH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21F2N5O/c1-4-9(2)7-12-17-14(21(19-12)5-6-22)11-8-10(13(15)16)18-20(11)3/h8-9,13,22H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol?
2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 313.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-3-[(2S)-2-methylbutyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 164638063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).