4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile

C11H7F3N4O2 — CID 15790130

IUPAC4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1c(C(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H7F3N4O2/c1-17-10(9(13)14)16-18(11(17)20)7-3-8(19)5(4-15)2-6(7)12/h2-3,9,19H,1H3
InChIKeyPFRSFSXOAOAXQG-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.22
Rot. Bonds2

About 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile

4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 15790130) has the molecular formula C11H7F3N4O2 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID15790130
Molecular FormulaC11H7F3N4O2
Molecular Weight284.20 g/mol
Exact Mass284.05
IUPAC Name4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1c(C(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H7F3N4O2/c1-17-10(9(13)14)16-18(11(17)20)7-3-8(19)5(4-15)2-6(7)12/h2-3,9,19H,1H3
InChIKeyPFRSFSXOAOAXQG-UHFFFAOYSA-N
XLogP1.22
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-hydroxybenzonitrile
CID 12040850
2-(2-Bromo-5-hydroxy-4-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 13961800
1-(2-chloro-4-methyl-5-hydroxyphenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one
CID 14392485
5-Fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 15217767
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376506
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-difluoromethyl-4,5-dihydro-1-(4-methyl-3-methoxyphenyl)-3-methyl-1,2,4-triazol-5(1H)-one
CID 21274224
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979
4-(4-Amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
CID 22078107
5-Fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 22392649

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile (CID 15790130) is 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile is Cn1c(C(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O.
What is the InChIKey of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is PFRSFSXOAOAXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O2/c1-17-10(9(13)14)16-18(11(17)20)7-3-8(19)5(4-15)2-6(7)12/h2-3,9,19H,1H3.
What are the key properties of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile?
4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 284.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 15790130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).