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

C15H10ClF2N3O — CID 171547795

IUPAC4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2cc(O)ccc2Cl)nnc1-c1c(F)cccc1F
InChIInChI=1S/C15H10ClF2N3O/c1-21-14(9-7-8(22)5-6-10(9)16)19-20-15(21)13-11(17)3-2-4-12(13)18/h2-7,22H,1H3
InChIKeyXDWWFAPKEQMPNM-UHFFFAOYSA-N
MW321.71 g/mol
LogP3.79
Rot. Bonds2

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

4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 171547795) has the molecular formula C15H10ClF2N3O and a molecular weight of 321.71 g/mol. Its IUPAC name is 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID171547795
Molecular FormulaC15H10ClF2N3O
Molecular Weight321.71 g/mol
Exact Mass321.05
IUPAC Name4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2cc(O)ccc2Cl)nnc1-c1c(F)cccc1F
InChIInChI=1S/C15H10ClF2N3O/c1-21-14(9-7-8(22)5-6-10(9)16)19-20-15(21)13-11(17)3-2-4-12(13)18/h2-7,22H,1H3
InChIKeyXDWWFAPKEQMPNM-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol (CID 171547795) is 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol is Cn1c(-c2cc(O)ccc2Cl)nnc1-c1c(F)cccc1F.
What is the InChIKey of 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is XDWWFAPKEQMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O/c1-21-14(9-7-8(22)5-6-10(9)16)19-20-15(21)13-11(17)3-2-4-12(13)18/h2-7,22H,1H3.
What are the key properties of 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol?
4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 321.71 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 171547795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).