4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile

C14H13F3N4O2S — CID 17448914

IUPAC4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
SMILESCn1c(SCC(O)COc2ccc(C#N)cc2)nnc1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S/c1-21-12(14(15,16)17)19-20-13(21)24-8-10(22)7-23-11-4-2-9(6-18)3-5-11/h2-5,10,22H,7-8H2,1H3
InChIKeyOMTIYOIMJKLMGY-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.24
Rot. Bonds6

About 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile

4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (PubChem CID 17448914) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
PubChem CID17448914
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
SMILESCn1c(SCC(O)COc2ccc(C#N)cc2)nnc1C(F)(F)F
InChIInChI=1S/C14H13F3N4O2S/c1-21-12(14(15,16)17)19-20-13(21)24-8-10(22)7-23-11-4-2-9(6-18)3-5-11/h2-5,10,22H,7-8H2,1H3
InChIKeyOMTIYOIMJKLMGY-UHFFFAOYSA-N
XLogP2.24
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile with MolForge

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Related Compounds

1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112758365
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410433
4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 41471230
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 51250401

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (CID 17448914) is 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is Cn1c(SCC(O)COc2ccc(C#N)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The InChIKey is OMTIYOIMJKLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-21-12(14(15,16)17)19-20-13(21)24-8-10(22)7-23-11-4-2-9(6-18)3-5-11/h2-5,10,22H,7-8H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile has a molecular weight of 358.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 17448914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).