4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol

C16H13F2N3O — CID 54206388

IUPAC4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol
SMILESCn1nc(-c2c(F)cccc2F)nc1Cc1ccc(O)cc1
InChIInChI=1S/C16H13F2N3O/c1-21-14(9-10-5-7-11(22)8-6-10)19-16(20-21)15-12(17)3-2-4-13(15)18/h2-8,22H,9H2,1H3
InChIKeyPSTSPZFOPBBBFU-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.06
Rot. Bonds3

About 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol

4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol (PubChem CID 54206388) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol
PubChem CID54206388
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol
SMILESCn1nc(-c2c(F)cccc2F)nc1Cc1ccc(O)cc1
InChIInChI=1S/C16H13F2N3O/c1-21-14(9-10-5-7-11(22)8-6-10)19-16(20-21)15-12(17)3-2-4-13(15)18/h2-8,22H,9H2,1H3
InChIKeyPSTSPZFOPBBBFU-UHFFFAOYSA-N
XLogP3.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol (CID 54206388) is 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol is Cn1nc(-c2c(F)cccc2F)nc1Cc1ccc(O)cc1.
What is the InChIKey of 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol?
The InChIKey is PSTSPZFOPBBBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-21-14(9-10-5-7-11(22)8-6-10)19-16(20-21)15-12(17)3-2-4-13(15)18/h2-8,22H,9H2,1H3.
What are the key properties of 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol?
4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol has a molecular weight of 301.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,6-difluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]phenol is sourced from PubChem (CID 54206388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).