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

C23H17Cl3N4OS — CID 126107768

IUPAC2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17Cl3N4OS/c1-14-3-2-4-18(11-14)30-22(15-5-7-16(24)8-6-15)28-29-23(30)32-13-21(31)27-20-10-9-17(25)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)
InChIKeyBSPFVACLBAPYDJ-UHFFFAOYSA-N
MW503.84 g/mol
LogP6.93
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 126107768) has the molecular formula C23H17Cl3N4OS and a molecular weight of 503.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID126107768
Molecular FormulaC23H17Cl3N4OS
Molecular Weight503.84 g/mol
Exact Mass502.02
IUPAC Name2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESCc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17Cl3N4OS/c1-14-3-2-4-18(11-14)30-22(15-5-7-16(24)8-6-15)28-29-23(30)32-13-21(31)27-20-10-9-17(25)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)
InChIKeyBSPFVACLBAPYDJ-UHFFFAOYSA-N
XLogP6.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 4801523
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126095496
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126094746
3-[[2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 46606609
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
N-(3-chlorophenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005600
N-(5-chloro-2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514137
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (CID 126107768) is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is Cc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is BSPFVACLBAPYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4OS/c1-14-3-2-4-18(11-14)30-22(15-5-7-16(24)8-6-15)28-29-23(30)32-13-21(31)27-20-10-9-17(25)12-19(20)26/h2-12H,13H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 503.84 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 126107768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).