3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol

C16H17F3N6O — CID 22369151

IUPAC3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC(C)(n1cncn1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N6O/c1-14(2,25-11-21-9-23-25)15(26,7-24-10-20-8-22-24)12-3-5-13(6-4-12)16(17,18)19/h3-6,8-11,26H,7H2,1-2H3
InChIKeyDLJBPSSXYSEEGM-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.21
Rot. Bonds5

About 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol

3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 22369151) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID22369151
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC(C)(n1cncn1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N6O/c1-14(2,25-11-21-9-23-25)15(26,7-24-10-20-8-22-24)12-3-5-13(6-4-12)16(17,18)19/h3-6,8-11,26H,7H2,1-2H3
InChIKeyDLJBPSSXYSEEGM-UHFFFAOYSA-N
XLogP2.21
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 22369151) is 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol is CC(C)(n1cncn1)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is DLJBPSSXYSEEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-14(2,25-11-21-9-23-25)15(26,7-24-10-20-8-22-24)12-3-5-13(6-4-12)16(17,18)19/h3-6,8-11,26H,7H2,1-2H3.
What are the key properties of 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 366.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 22369151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).