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

C11H17F3N4O2S — CID 87018068

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H17F3N4O2S/c1-17(7-11(12,13)14)9(19)6-21-10-16-15-8-18(10)4-3-5-20-2/h8H,3-7H2,1-2H3
InChIKeyXHAFEEHFXOREHU-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.43
Rot. Bonds8

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

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 87018068) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID87018068
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C11H17F3N4O2S/c1-17(7-11(12,13)14)9(19)6-21-10-16-15-8-18(10)4-3-5-20-2/h8H,3-7H2,1-2H3
InChIKeyXHAFEEHFXOREHU-UHFFFAOYSA-N
XLogP1.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759462
N-[2-(4-fluorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37286588
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 87018075
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78814883
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78828271
N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 78759546

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 87018068) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is COCCCn1cnnc1SCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XHAFEEHFXOREHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-17(7-11(12,13)14)9(19)6-21-10-16-15-8-18(10)4-3-5-20-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 326.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 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-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 87018068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).