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

C20H20F2N4O2S — CID 19643184

IUPAC2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O2S/c1-26-18(15-7-9-16(10-8-15)28-19(21)22)24-25-20(26)29-13-17(27)23-12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H,23,27)
InChIKeyYEQRCZYUZXDSIB-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.53
Rot. Bonds9

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 19643184) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID19643184
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O2S/c1-26-18(15-7-9-16(10-8-15)28-19(21)22)24-25-20(26)29-13-17(27)23-12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H,23,27)
InChIKeyYEQRCZYUZXDSIB-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19640474
N-[2-(4-chlorophenyl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112778219
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643149
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17263013
methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19643122
N-[2-(difluoromethoxy)phenyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2478888
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17305368
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 19643184) is 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is YEQRCZYUZXDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-26-18(15-7-9-16(10-8-15)28-19(21)22)24-25-20(26)29-13-17(27)23-12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H,23,27).
What are the key properties of 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 19643184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).