2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

C12H21N5O2S — CID 46999671

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1nc(SCC(=O)NCCCN2CCOCC2)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-10-14-12(16-15-10)20-9-11(18)13-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15,16)
InChIKeyVTXVMWSEQPPFPZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.04
Rot. Bonds7

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 46999671) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID46999671
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1nc(SCC(=O)NCCCN2CCOCC2)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-10-14-12(16-15-10)20-9-11(18)13-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15,16)
InChIKeyVTXVMWSEQPPFPZ-UHFFFAOYSA-N
XLogP0.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 46999671) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is Cc1nc(SCC(=O)NCCCN2CCOCC2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is VTXVMWSEQPPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-10-14-12(16-15-10)20-9-11(18)13-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15,16).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 299.40 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 46999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).