2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol

C16H16F4N6O — CID 54571944

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(n1cncn1)C(O)(Cc1ncn[nH]1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4N6O/c1-14(2,26-9-21-7-24-26)15(27,6-13-22-8-23-25-13)11-4-3-10(5-12(11)17)16(18,19)20/h3-5,7-9,27H,6H2,1-2H3,(H,22,23,25)
InChIKeyZXXNMSDGVLNFSY-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol

2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54571944) has the molecular formula C16H16F4N6O and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID54571944
Molecular FormulaC16H16F4N6O
Molecular Weight384.34 g/mol
Exact Mass384.13
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(n1cncn1)C(O)(Cc1ncn[nH]1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H16F4N6O/c1-14(2,26-9-21-7-24-26)15(27,6-13-22-8-23-25-13)11-4-3-10(5-12(11)17)16(18,19)20/h3-5,7-9,27H,6H2,1-2H3,(H,22,23,25)
InChIKeyZXXNMSDGVLNFSY-UHFFFAOYSA-N
XLogP2.42
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

CID 445283
CID 445283
(2R,3R)-3-(8-bromo-1$l^{5},4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-dien-4-yl)-2-(2,4-difluorophenyl)-1-(1$l^{5},2,4-triazacyclopenta-2,5-dien-1-yl)butan-2-ol
CID 86579933
(2R,3R)-2-(2,4-difluorophenyl)-3-(1$l^{5},4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-dien-4-yl)-1-(1$l^{5},2,4-triazacyclopenta-2,5-dien-1-yl)butan-2-ol
CID 86580198
(2R,3R)-2-(2,4-difluorophenyl)-1-(1$l^{5},2,4-triazacyclopenta-2,5-dien-1-yl)-3-[8-(trifluoromethyl)-1$l^{5},4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-dien-4-yl]butan-2-ol
CID 86580231
2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 90735660
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
CID 19365986
1-[3-[(4-Fluorophenyl)methyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 20226682
2-[2-Fluoro-4-(trifluoromethyl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)butan-2-ol
CID 20226698
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(1-methyltetrazol-5-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 20232319
3-Methyl-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 22369151
2-(2,4-difluorophenyl)-3-[4-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 53917638
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
CID 54291226

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol (CID 54571944) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(n1cncn1)C(O)(Cc1ncn[nH]1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is ZXXNMSDGVLNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N6O/c1-14(2,26-9-21-7-24-26)15(27,6-13-22-8-23-25-13)11-4-3-10(5-12(11)17)16(18,19)20/h3-5,7-9,27H,6H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 384.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1H-1,2,4-triazol-5-yl)-3-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54571944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).