2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide

C20H20F2N4O2S — CID 30462257

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccccc2OC(F)F)n1Cc1ccccc1
InChIInChI=1S/C20H20F2N4O2S/c1-14-24-25-20(26(14)12-15-7-3-2-4-8-15)29-13-18(27)23-11-16-9-5-6-10-17(16)28-19(21)22/h2-10,19H,11-13H2,1H3,(H,23,27)
InChIKeyFJXBVUHLXWTUCF-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.64
Rot. Bonds9

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide (PubChem CID 30462257) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
PubChem CID30462257
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccccc2OC(F)F)n1Cc1ccccc1
InChIInChI=1S/C20H20F2N4O2S/c1-14-24-25-20(26(14)12-15-7-3-2-4-8-15)29-13-18(27)23-11-16-9-5-6-10-17(16)28-19(21)22/h2-10,19H,11-13H2,1H3,(H,23,27)
InChIKeyFJXBVUHLXWTUCF-UHFFFAOYSA-N
XLogP3.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 43059897
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2454668
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
CID 86822587
2-[[4-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074785
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41209119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide (CID 30462257) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide is Cc1nnc(SCC(=O)NCc2ccccc2OC(F)F)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is FJXBVUHLXWTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-14-24-25-20(26(14)12-15-7-3-2-4-8-15)29-13-18(27)23-11-16-9-5-6-10-17(16)28-19(21)22/h2-10,19H,11-13H2,1H3,(H,23,27).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 30462257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).