2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C10H15F3N4O2S — CID 78759525

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H15F3N4O2S/c1-19-4-2-3-17-7-15-16-9(17)20-5-8(18)14-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,18)
InChIKeyMQHOVUJKBVJPQJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.09
Rot. Bonds8

About 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78759525) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78759525
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H15F3N4O2S/c1-19-4-2-3-17-7-15-16-9(17)20-5-8(18)14-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,18)
InChIKeyMQHOVUJKBVJPQJ-UHFFFAOYSA-N
XLogP1.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.09
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)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 78759525) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is COCCCn1cnnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MQHOVUJKBVJPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-19-4-2-3-17-7-15-16-9(17)20-5-8(18)14-6-10(11,12)13/h7H,2-6H2,1H3,(H,14,18).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 312.32 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78759525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).