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

C12H21N5O4S — CID 9375930

IUPACN-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C12H21N5O4S/c1-3-13-9(18)7-14-10(19)8-22-12-16-15-11(20)17(12)5-4-6-21-2/h3-8H2,1-2H3,(H,13,18)(H,14,19)(H,15,20)
InChIKeyVZOZPNWJGZOKLY-UHFFFAOYSA-N
MW331.40 g/mol
LogP-1.05
Rot. Bonds10

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

N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 9375930) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID9375930
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC NameN-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCCNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C12H21N5O4S/c1-3-13-9(18)7-14-10(19)8-22-12-16-15-11(20)17(12)5-4-6-21-2/h3-8H2,1-2H3,(H,13,18)(H,14,19)(H,15,20)
InChIKeyVZOZPNWJGZOKLY-UHFFFAOYSA-N
XLogP-1.05
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-1.05
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 N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 9375930) is N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is CCNC(=O)CNC(=O)CSc1n[nH]c(=O)n1CCCOC.
What is the InChIKey of N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is VZOZPNWJGZOKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-3-13-9(18)7-14-10(19)8-22-12-16-15-11(20)17(12)5-4-6-21-2/h3-8H2,1-2H3,(H,13,18)(H,14,19)(H,15,20).
What are the key properties of N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 331.40 g/mol, XLogP of -1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 9375930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).