N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H14F2N4O2S — CID 18201276

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2N4O2S/c14-12(15)21-10-3-1-9(2-4-10)5-6-16-11(20)7-22-13-17-8-18-19-13/h1-4,8,12H,5-7H2,(H,16,20)(H,17,18,19)
InChIKeyBMKWKYZQABTUPC-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.86
Rot. Bonds8

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 18201276) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID18201276
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2N4O2S/c14-12(15)21-10-3-1-9(2-4-10)5-6-16-11(20)7-22-13-17-8-18-19-13/h1-4,8,12H,5-7H2,(H,16,20)(H,17,18,19)
InChIKeyBMKWKYZQABTUPC-UHFFFAOYSA-N
XLogP1.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
2-(4-acetamidophenyl)sulfanyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 26599961
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
N-[2-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290117
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 8633101
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 46606814
2-amino-N-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]acetamide
CID 61258827
2-(2-aminoethoxy)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 79473444
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27904592
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912541
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19643184
5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1H-1,2,4-triazole
CID 94198987

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 18201276) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is BMKWKYZQABTUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-12(15)21-10-3-1-9(2-4-10)5-6-16-11(20)7-22-13-17-8-18-19-13/h1-4,8,12H,5-7H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 328.34 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 18201276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).