3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol

C11H12FN3O — CID 175943561

IUPAC3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCC(C)n1ncnc1-c1c(O)cccc1F
InChIInChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3
InChIKeyWCIMZIVQUPLYJH-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.37
Rot. Bonds2

About 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol

3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol (PubChem CID 175943561) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
PubChem CID175943561
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCC(C)n1ncnc1-c1c(O)cccc1F
InChIInChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3
InChIKeyWCIMZIVQUPLYJH-UHFFFAOYSA-N
XLogP2.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
CID 2312645
2-(4H-1,2,4-triazol-3-yl)phenol
CID 136008534
5-(2-hydroxyphenyl)-N,N,3-trimethyl-1H-1,2,4-triazole-1-sulfonamide
CID 940797
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490
4-(1-methyl-1H-1,2,4-triazol-3-yl)phenol
CID 136270902
4-(1-methyl-1H-1,2,4-triazol-5-yl)phenol
CID 136316379
2-{4-methyl-5-[(E)-2-phenylethenyl]-4H-1,2,4-triazol-2-ium-3-yl}phenolate
CID 135495588
4-[2-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol
CID 139234291
4-[1-Methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazol-3-yl]phenol
CID 139234293
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenol
CID 4176435

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol (CID 175943561) is 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol is CC(C)n1ncnc1-c1c(O)cccc1F.
What is the InChIKey of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
The InChIKey is WCIMZIVQUPLYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-7(2)15-11(13-6-14-15)10-8(12)4-3-5-9(10)16/h3-7,16H,1-2H3.
What are the key properties of 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol?
3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol has a molecular weight of 221.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 175943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).