5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile

C13H8FN5O2S — CID 172552643

IUPAC5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F
InChIInChI=1S/C13H8FN5O2S/c1-7-12(22-11(5-15)18-7)21-10-3-2-8(4-9(10)14)19-13(20)16-6-17-19/h2-4,6H,1H3,(H,16,17,20)
InChIKeyZKBOHCBWTYZNJT-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.13
Rot. Bonds3

About 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile

5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile (PubChem CID 172552643) has the molecular formula C13H8FN5O2S and a molecular weight of 317.31 g/mol. Its IUPAC name is 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
PubChem CID172552643
Molecular FormulaC13H8FN5O2S
Molecular Weight317.31 g/mol
Exact Mass317.04
IUPAC Name5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F
InChIInChI=1S/C13H8FN5O2S/c1-7-12(22-11(5-15)18-7)21-10-3-2-8(4-9(10)14)19-13(20)16-6-17-19/h2-4,6H,1H3,(H,16,17,20)
InChIKeyZKBOHCBWTYZNJT-UHFFFAOYSA-N
XLogP2.13
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 172552686
5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770064
5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 135411143
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
2-[4-[(5-tert-butyl-6-oxo-1H-pyridazin-3-yl)oxy]-3-fluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167430096
2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
CID 141266966
2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
CID 137200433
(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 176770019
2-(3-fluoro-4-methoxyphenyl)pyrazol-3-amine
CID 67052556
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile (CID 172552643) is 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile is Cc1nc(C#N)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F.
What is the InChIKey of 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The InChIKey is ZKBOHCBWTYZNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O2S/c1-7-12(22-11(5-15)18-7)21-10-3-2-8(4-9(10)14)19-13(20)16-6-17-19/h2-4,6H,1H3,(H,16,17,20).
What are the key properties of 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 172552643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).