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

C19H24N4O2S — CID 9440153

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C19H24N4O2S/c1-22(11-13-3-9-16(25-2)10-4-13)17(24)12-26-19-21-20-18(14-5-6-14)23(19)15-7-8-15/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyZALIYHJYFLHDFJ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.25
Rot. Bonds8

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 9440153) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID9440153
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIInChI=1S/C19H24N4O2S/c1-22(11-13-3-9-16(25-2)10-4-13)17(24)12-26-19-21-20-18(14-5-6-14)23(19)15-7-8-15/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3
InChIKeyZALIYHJYFLHDFJ-UHFFFAOYSA-N
XLogP3.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide (CID 9440153) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is ZALIYHJYFLHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-22(11-13-3-9-16(25-2)10-4-13)17(24)12-26-19-21-20-18(14-5-6-14)23(19)15-7-8-15/h3-4,9-10,14-15H,5-8,11-12H2,1-2H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 372.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 9440153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).