2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C14H26N4O3S — CID 40689222

IUPAC2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCOCCCn1c(SCC(=O)N(C(C)C)C(C)C)n[nH]c1=O
InChIInChI=1S/C14H26N4O3S/c1-10(2)18(11(3)4)12(19)9-22-14-16-15-13(20)17(14)7-6-8-21-5/h10-11H,6-9H2,1-5H3,(H,15,20)
InChIKeyRHVNDLDZPLCNKC-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.35
Rot. Bonds9

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

2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 40689222) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID40689222
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Name2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCOCCCn1c(SCC(=O)N(C(C)C)C(C)C)n[nH]c1=O
InChIInChI=1S/C14H26N4O3S/c1-10(2)18(11(3)4)12(19)9-22-14-16-15-13(20)17(14)7-6-8-21-5/h10-11H,6-9H2,1-5H3,(H,15,20)
InChIKeyRHVNDLDZPLCNKC-UHFFFAOYSA-N
XLogP1.35
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
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-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 40689222) is 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is COCCCn1c(SCC(=O)N(C(C)C)C(C)C)n[nH]c1=O.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is RHVNDLDZPLCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-10(2)18(11(3)4)12(19)9-22-14-16-15-13(20)17(14)7-6-8-21-5/h10-11H,6-9H2,1-5H3,(H,15,20).
What are the key properties of 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 330.45 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 40689222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).