[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol

C16H11F5N4O — CID 134806039

IUPAC[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C16H11F5N4O/c17-10-4-5-12(11(18)7-10)22-15-23-14(24-25-15)13(26)8-2-1-3-9(6-8)16(19,20)21/h1-7,13,26H,(H2,22,23,24,25)
InChIKeyPFSVOUJPWRVIHL-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.93
Rot. Bonds4

About [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol

[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 134806039) has the molecular formula C16H11F5N4O and a molecular weight of 370.28 g/mol. Its IUPAC name is [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
PubChem CID134806039
Molecular FormulaC16H11F5N4O
Molecular Weight370.28 g/mol
Exact Mass370.09
IUPAC Name[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C16H11F5N4O/c17-10-4-5-12(11(18)7-10)22-15-23-14(24-25-15)13(26)8-2-1-3-9(6-8)16(19,20)21/h1-7,13,26H,(H2,22,23,24,25)
InChIKeyPFSVOUJPWRVIHL-UHFFFAOYSA-N
XLogP3.93
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol (CID 134806039) is [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol is OC(c1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(F)cc2F)n[nH]1.
What is the InChIKey of [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is PFSVOUJPWRVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O/c17-10-4-5-12(11(18)7-10)22-15-23-14(24-25-15)13(26)8-2-1-3-9(6-8)16(19,20)21/h1-7,13,26H,(H2,22,23,24,25).
What are the key properties of [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol?
[3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 370.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluoroanilino)-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 134806039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).