N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24F2N4O4S — CID 4168105

IUPACN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H24F2N4O4S/c1-31-17-8-4-15(5-9-17)21-27-28-23(29(21)13-19-3-2-12-32-19)34-14-20(30)26-16-6-10-18(11-7-16)33-22(24)25/h4-11,19,22H,2-3,12-14H2,1H3,(H,26,30)
InChIKeyYNKIJORTAVHWRY-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.46
Rot. Bonds10

About N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4168105) has the molecular formula C23H24F2N4O4S and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4168105
Molecular FormulaC23H24F2N4O4S
Molecular Weight490.53 g/mol
Exact Mass490.15
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C23H24F2N4O4S/c1-31-17-8-4-15(5-9-17)21-27-28-23(29(21)13-19-3-2-12-32-19)34-14-20(30)26-16-6-10-18(11-7-16)33-22(24)25/h4-11,19,22H,2-3,12-14H2,1H3,(H,26,30)
InChIKeyYNKIJORTAVHWRY-UHFFFAOYSA-N
XLogP4.46
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25382573
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16537732
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716958
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113640
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98408937

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4168105) is N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YNKIJORTAVHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S/c1-31-17-8-4-15(5-9-17)21-27-28-23(29(21)13-19-3-2-12-32-19)34-14-20(30)26-16-6-10-18(11-7-16)33-22(24)25/h4-11,19,22H,2-3,12-14H2,1H3,(H,26,30).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.53 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4168105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).