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

C17H24N4O3S — CID 47080632

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NCC(C)C)n[nH]2)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-10(2)9-18-16(22)11(3)25-17-19-15(20-21-17)13-7-6-12(23-4)8-14(13)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,22)(H,19,20,21)
InChIKeyDIXHGJZLSQXNIS-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.74
Rot. Bonds8

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

2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (PubChem CID 47080632) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
PubChem CID47080632
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NCC(C)C)n[nH]2)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-10(2)9-18-16(22)11(3)25-17-19-15(20-21-17)13-7-6-12(23-4)8-14(13)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,22)(H,19,20,21)
InChIKeyDIXHGJZLSQXNIS-UHFFFAOYSA-N
XLogP2.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (CID 47080632) is 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is COc1ccc(-c2nc(SC(C)C(=O)NCC(C)C)n[nH]2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The InChIKey is DIXHGJZLSQXNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-10(2)9-18-16(22)11(3)25-17-19-15(20-21-17)13-7-6-12(23-4)8-14(13)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide has a molecular weight of 364.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 47080632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).