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

C20H26N4O3S — CID 55425272

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1OC
InChIInChI=1S/C20H26N4O3S/c1-12(19(25)21-11-13-4-9-16(26-2)17(10-13)27-3)28-20-23-22-18(14-5-6-14)24(20)15-7-8-15/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H,21,25)
InChIKeyJURUVKVYACDPIH-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.30
Rot. Bonds9

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 55425272) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID55425272
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1OC
InChIInChI=1S/C20H26N4O3S/c1-12(19(25)21-11-13-4-9-16(26-2)17(10-13)27-3)28-20-23-22-18(14-5-6-14)24(20)15-7-8-15/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H,21,25)
InChIKeyJURUVKVYACDPIH-UHFFFAOYSA-N
XLogP3.30
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-N-benzyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665433
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17411638
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 40721404
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7665046
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9026076
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8959734
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7989050
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8959736
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500119
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559213

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 55425272) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)cc1OC.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is JURUVKVYACDPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12(19(25)21-11-13-4-9-16(26-2)17(10-13)27-3)28-20-23-22-18(14-5-6-14)24(20)15-7-8-15/h4,9-10,12,14-15H,5-8,11H2,1-3H3,(H,21,25).
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55425272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).