4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile

C20H18F3N5OS — CID 71142109

IUPAC4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)16-11-14(6-7-15(16)12-24)17-13-28(26-25-17)10-3-1-2-8-27-9-4-5-18(29)19(27)30/h4-7,9,11,13,29H,1-3,8,10H2
InChIKeyJTAOPKUSQFJDRB-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.94
Rot. Bonds7

About 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile

4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71142109) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID71142109
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)16-11-14(6-7-15(16)12-24)17-13-28(26-25-17)10-3-1-2-8-27-9-4-5-18(29)19(27)30/h4-7,9,11,13,29H,1-3,8,10H2
InChIKeyJTAOPKUSQFJDRB-UHFFFAOYSA-N
XLogP4.94
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile (CID 71142109) is 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JTAOPKUSQFJDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c21-20(22,23)16-11-14(6-7-15(16)12-24)17-13-28(26-25-17)10-3-1-2-8-27-9-4-5-18(29)19(27)30/h4-7,9,11,13,29H,1-3,8,10H2.
What are the key properties of 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 433.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71142109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).