2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide

C19H24N4O3S — CID 50853043

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C)C1CCCCC1
InChIInChI=1S/C19H24N4O3S/c1-22(14-6-4-3-5-7-14)17(24)11-27-19-21-20-18(23(19)2)13-8-9-15-16(10-13)26-12-25-15/h8-10,14H,3-7,11-12H2,1-2H3
InChIKeyMFOYFPGVTUCGGK-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.09
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide

2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 50853043) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID50853043
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C)C1CCCCC1
InChIInChI=1S/C19H24N4O3S/c1-22(14-6-4-3-5-7-14)17(24)11-27-19-21-20-18(23(19)2)13-8-9-15-16(10-13)26-12-25-15/h8-10,14H,3-7,11-12H2,1-2H3
InChIKeyMFOYFPGVTUCGGK-UHFFFAOYSA-N
XLogP3.09
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 50853043) is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C)C1CCCCC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is MFOYFPGVTUCGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22(14-6-4-3-5-7-14)17(24)11-27-19-21-20-18(23(19)2)13-8-9-15-16(10-13)26-12-25-15/h8-10,14H,3-7,11-12H2,1-2H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 388.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 50853043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).