[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol

C16H12F3N3O2 — CID 66776992

IUPAC[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol
SMILESOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-8,10,23H,9H2
InChIKeyJWUKKBIAMPNMFP-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.33
Rot. Bonds4

About [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol

[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol (PubChem CID 66776992) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol
PubChem CID66776992
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol
SMILESOCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-8,10,23H,9H2
InChIKeyJWUKKBIAMPNMFP-UHFFFAOYSA-N
XLogP3.33
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol?
The IUPAC name of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol (CID 66776992) is [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol?
The canonical SMILES for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol is OCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol?
The InChIKey is JWUKKBIAMPNMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)24-14-7-5-13(6-8-14)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-8,10,23H,9H2.
What are the key properties of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol?
[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol has a molecular weight of 335.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanol is sourced from PubChem (CID 66776992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).