N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H18Cl2N4O2S — CID 17137121

IUPACN-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCc1nnc(SCCC(=O)Nc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2S/c1-27-12-16-23-24-19(25(16)13-6-3-2-4-7-13)28-11-10-17(26)22-18-14(20)8-5-9-15(18)21/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyXHSZWWIQUJSDET-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.84
Rot. Bonds8

About N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17137121) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17137121
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC NameN-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCc1nnc(SCCC(=O)Nc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2S/c1-27-12-16-23-24-19(25(16)13-6-3-2-4-7-13)28-11-10-17(26)22-18-14(20)8-5-9-15(18)21/h2-9H,10-12H2,1H3,(H,22,26)
InChIKeyXHSZWWIQUJSDET-UHFFFAOYSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337611
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136997
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-(4-methoxyphenyl)acetamide
CID 17136910
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337470
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17137121) is N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCc1nnc(SCCC(=O)Nc2c(Cl)cccc2Cl)n1-c1ccccc1.
What is the InChIKey of N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XHSZWWIQUJSDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-27-12-16-23-24-19(25(16)13-6-3-2-4-7-13)28-11-10-17(26)22-18-14(20)8-5-9-15(18)21/h2-9H,10-12H2,1H3,(H,22,26).
What are the key properties of N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 437.35 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17137121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).