2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide

C11H19N5O4S — CID 9375942

IUPAC2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C11H19N5O4S/c1-12-8(17)6-13-9(18)7-21-11-15-14-10(19)16(11)4-3-5-20-2/h3-7H2,1-2H3,(H,12,17)(H,13,18)(H,14,19)
InChIKeyNOEXSLLHOCZYIM-UHFFFAOYSA-N
MW317.37 g/mol
LogP-1.44
Rot. Bonds9

About 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide

2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide (PubChem CID 9375942) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
PubChem CID9375942
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C11H19N5O4S/c1-12-8(17)6-13-9(18)7-21-11-15-14-10(19)16(11)4-3-5-20-2/h3-7H2,1-2H3,(H,12,17)(H,13,18)(H,14,19)
InChIKeyNOEXSLLHOCZYIM-UHFFFAOYSA-N
XLogP-1.44
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide (CID 9375942) is 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide is CNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC.
What is the InChIKey of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide?
The InChIKey is NOEXSLLHOCZYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-12-8(17)6-13-9(18)7-21-11-15-14-10(19)16(11)4-3-5-20-2/h3-7H2,1-2H3,(H,12,17)(H,13,18)(H,14,19).
What are the key properties of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide?
2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide has a molecular weight of 317.37 g/mol, XLogP of -1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 9375942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).