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

C17H14Cl2N4OS — CID 126094692

IUPACN-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4OS/c1-11-21-22-17(23(11)15-7-5-12(18)6-8-15)25-10-16(24)20-14-4-2-3-13(19)9-14/h2-9H,10H2,1H3,(H,20,24)
InChIKeyLDQLGPQUECYSOB-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.61
Rot. Bonds5

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

N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126094692) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126094692
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC NameN-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4OS/c1-11-21-22-17(23(11)15-7-5-12(18)6-8-15)25-10-16(24)20-14-4-2-3-13(19)9-14/h2-9H,10H2,1H3,(H,20,24)
InChIKeyLDQLGPQUECYSOB-UHFFFAOYSA-N
XLogP4.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113453
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512
N-(3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137495
N-(2-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093113
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126094692) is N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LDQLGPQUECYSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-11-21-22-17(23(11)15-7-5-12(18)6-8-15)25-10-16(24)20-14-4-2-3-13(19)9-14/h2-9H,10H2,1H3,(H,20,24).
What are the key properties of N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 393.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126094692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).