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

C12H21N5O4S — CID 9375910

IUPAC2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C12H21N5O4S/c1-13-9(18)7-16(2)10(19)8-22-12-15-14-11(20)17(12)5-4-6-21-3/h4-8H2,1-3H3,(H,13,18)(H,14,20)
InChIKeyPJBKNZMOKLSGRO-UHFFFAOYSA-N
MW331.40 g/mol
LogP-1.10
Rot. Bonds9

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

2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide (PubChem CID 9375910) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
PubChem CID9375910
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC Name2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C(=O)CSc1n[nH]c(=O)n1CCCOC
InChIInChI=1S/C12H21N5O4S/c1-13-9(18)7-16(2)10(19)8-22-12-15-14-11(20)17(12)5-4-6-21-3/h4-8H2,1-3H3,(H,13,18)(H,14,20)
InChIKeyPJBKNZMOKLSGRO-UHFFFAOYSA-N
XLogP-1.10
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
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]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide (CID 9375910) is 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)C(=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]-methylamino]-N-methylacetamide?
The InChIKey is PJBKNZMOKLSGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-13-9(18)7-16(2)10(19)8-22-12-15-14-11(20)17(12)5-4-6-21-3/h4-8H2,1-3H3,(H,13,18)(H,14,20).
What are the key properties of 2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide?
2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide has a molecular weight of 331.40 g/mol, XLogP of -1.10, 9 rotatable bonds, 2 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]-methylamino]-N-methylacetamide is sourced from PubChem (CID 9375910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).