2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide

C14H18F3N5O2S — CID 123969082

IUPAC2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)SCCCC(F)(F)F)n[nH]2)no1
InChIInChI=1S/C14H18F3N5O2S/c1-8-7-9(22-24-8)10-18-12(21-20-10)19-11(23)13(2,3)25-6-4-5-14(15,16)17/h7H,4-6H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyMMMJSCBQQMVAHP-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.56
Rot. Bonds7

About 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide

2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide (PubChem CID 123969082) has the molecular formula C14H18F3N5O2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
PubChem CID123969082
Molecular FormulaC14H18F3N5O2S
Molecular Weight377.39 g/mol
Exact Mass377.11
IUPAC Name2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCc1cc(-c2nc(NC(=O)C(C)(C)SCCCC(F)(F)F)n[nH]2)no1
InChIInChI=1S/C14H18F3N5O2S/c1-8-7-9(22-24-8)10-18-12(21-20-10)19-11(23)13(2,3)25-6-4-5-14(15,16)17/h7H,4-6H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyMMMJSCBQQMVAHP-UHFFFAOYSA-N
XLogP3.56
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.56
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-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The IUPAC name of 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide (CID 123969082) is 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide.
What is the SMILES notation for 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The canonical SMILES for 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide is Cc1cc(-c2nc(NC(=O)C(C)(C)SCCCC(F)(F)F)n[nH]2)no1.
What is the InChIKey of 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The InChIKey is MMMJSCBQQMVAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2S/c1-8-7-9(22-24-8)10-18-12(21-20-10)19-11(23)13(2,3)25-6-4-5-14(15,16)17/h7H,4-6H2,1-3H3,(H2,18,19,20,21,23).
What are the key properties of 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide has a molecular weight of 377.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide is sourced from PubChem (CID 123969082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).