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

C17H19ClF2N4O4S2 — CID 46627541

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H19ClF2N4O4S2/c1-24-14(6-10-4-5-30(26,27)9-10)22-23-17(24)29-8-15(25)21-11-2-3-13(12(18)7-11)28-16(19)20/h2-3,7,10,16H,4-6,8-9H2,1H3,(H,21,25)
InChIKeyYDADEDBLYOYLRH-UHFFFAOYSA-N
MW480.95 g/mol
LogP2.78
Rot. Bonds8

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46627541) has the molecular formula C17H19ClF2N4O4S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46627541
Molecular FormulaC17H19ClF2N4O4S2
Molecular Weight480.95 g/mol
Exact Mass480.05
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H19ClF2N4O4S2/c1-24-14(6-10-4-5-30(26,27)9-10)22-23-17(24)29-8-15(25)21-11-2-3-13(12(18)7-11)28-16(19)20/h2-3,7,10,16H,4-6,8-9H2,1H3,(H,21,25)
InChIKeyYDADEDBLYOYLRH-UHFFFAOYSA-N
XLogP2.78
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670310
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 41173648
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27059700
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41249424
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627343
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639818
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 19635118

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46627541) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CC2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YDADEDBLYOYLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4S2/c1-24-14(6-10-4-5-30(26,27)9-10)22-23-17(24)29-8-15(25)21-11-2-3-13(12(18)7-11)28-16(19)20/h2-3,7,10,16H,4-6,8-9H2,1H3,(H,21,25).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.95 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46627541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).