N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide

C18H16Cl2N4O2S — CID 3943337

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4O2S/c1-12-21-22-18(27-11-13-5-3-2-4-6-13)24(12)23-17(25)10-26-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyDFUZTOMVMUGOAW-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.33
Rot. Bonds7

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 3943337) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide
PubChem CID3943337
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4O2S/c1-12-21-22-18(27-11-13-5-3-2-4-6-13)24(12)23-17(25)10-26-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,23,25)
InChIKeyDFUZTOMVMUGOAW-UHFFFAOYSA-N
XLogP4.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide
CID 4214182
2-(2,4-dichlorophenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 12620177
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
CID 4675632
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4647832
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
CID 3384737
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethoxybenzamide
CID 5191011
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17115831
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide
CID 5043097
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3659525
N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644635
N-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 3372417
N-benzyl-3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 60608572

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide (CID 3943337) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide is Cc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is DFUZTOMVMUGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-12-21-22-18(27-11-13-5-3-2-4-6-13)24(12)23-17(25)10-26-16-8-7-14(19)9-15(16)20/h2-9H,10-11H2,1H3,(H,23,25).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 423.33 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 3943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).