2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide

C25H25N5O3S — CID 4819558

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESCC(Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C25H25N5O3S/c1-17(23(31)27-25(15-26)12-6-3-7-13-25)34-24-29-28-22(30(24)19-8-4-2-5-9-19)18-10-11-20-21(14-18)33-16-32-20/h2,4-5,8-11,14,17H,3,6-7,12-13,16H2,1H3,(H,27,31)
InChIKeyASPOWPUAHUSZOX-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.49
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 4819558) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID4819558
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESCC(Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C25H25N5O3S/c1-17(23(31)27-25(15-26)12-6-3-7-13-25)34-24-29-28-22(30(24)19-8-4-2-5-9-19)18-10-11-20-21(14-18)33-16-32-20/h2,4-5,8-11,14,17H,3,6-7,12-13,16H2,1H3,(H,27,31)
InChIKeyASPOWPUAHUSZOX-UHFFFAOYSA-N
XLogP4.49
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
1-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 41208142
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 98418480
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
CID 41084100
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2529527
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 4819558) is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is CC(Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is ASPOWPUAHUSZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17(23(31)27-25(15-26)12-6-3-7-13-25)34-24-29-28-22(30(24)19-8-4-2-5-9-19)18-10-11-20-21(14-18)33-16-32-20/h2,4-5,8-11,14,17H,3,6-7,12-13,16H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 475.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 4819558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).