4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile

C12H8F3N3S — CID 61384680

IUPAC4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCn1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H8F3N3S/c1-18-7-10(6-17-18)19-9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,6-7H,1H3
InChIKeyCXHSHWCTKRQMDJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.46
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 61384680) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID61384680
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCn1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H8F3N3S/c1-18-7-10(6-17-18)19-9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,6-7H,1H3
InChIKeyCXHSHWCTKRQMDJ-UHFFFAOYSA-N
XLogP3.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66149024
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 65484543
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463783
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 61384680) is 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile is Cn1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is CXHSHWCTKRQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-18-7-10(6-17-18)19-9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,6-7H,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61384680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).