N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23ClN4O2S2 — CID 17136997

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCc1nnc(SCC(=O)Nc2ccccc2SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C25H23ClN4O2S2/c1-32-15-23-28-29-25(30(23)19-10-3-2-4-11-19)34-17-24(31)27-21-13-7-8-14-22(21)33-16-18-9-5-6-12-20(18)26/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyOGGCEFAPJIIFSX-UHFFFAOYSA-N
MW511.07 g/mol
LogP6.09
Rot. Bonds10

About N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17136997) has the molecular formula C25H23ClN4O2S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17136997
Molecular FormulaC25H23ClN4O2S2
Molecular Weight511.07 g/mol
Exact Mass510.10
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCc1nnc(SCC(=O)Nc2ccccc2SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C25H23ClN4O2S2/c1-32-15-23-28-29-25(30(23)19-10-3-2-4-11-19)34-17-24(31)27-21-13-7-8-14-22(21)33-16-18-9-5-6-12-20(18)26/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyOGGCEFAPJIIFSX-UHFFFAOYSA-N
XLogP6.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17137059
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17137121
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17136997) is N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCc1nnc(SCC(=O)Nc2ccccc2SCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OGGCEFAPJIIFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S2/c1-32-15-23-28-29-25(30(23)19-10-3-2-4-11-19)34-17-24(31)27-21-13-7-8-14-22(21)33-16-18-9-5-6-12-20(18)26/h2-14H,15-17H2,1H3,(H,27,31).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 511.07 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17136997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).