2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide

C17H14Cl3N5OS — CID 16509696

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C17H14Cl3N5OS/c1-9-3-4-14(10(2)5-9)25-17(22-23-24-25)27-8-15(26)21-16-12(19)6-11(18)7-13(16)20/h3-7H,8H2,1-2H3,(H,21,26)
InChIKeyQKQCRBIGUIFRJI-UHFFFAOYSA-N
MW442.76 g/mol
LogP4.97
Rot. Bonds5

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 16509696) has the molecular formula C17H14Cl3N5OS and a molecular weight of 442.76 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID16509696
Molecular FormulaC17H14Cl3N5OS
Molecular Weight442.76 g/mol
Exact Mass441.00
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C17H14Cl3N5OS/c1-9-3-4-14(10(2)5-9)25-17(22-23-24-25)27-8-15(26)21-16-12(19)6-11(18)7-13(16)20/h3-7H,8H2,1-2H3,(H,21,26)
InChIKeyQKQCRBIGUIFRJI-UHFFFAOYSA-N
XLogP4.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 31652043
N-(2-chloro-4-methylphenyl)-2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5275184
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35987244
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16509717
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7627210
N-(2-chloro-5-methylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11574920
3-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691769

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide (CID 16509696) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is QKQCRBIGUIFRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5OS/c1-9-3-4-14(10(2)5-9)25-17(22-23-24-25)27-8-15(26)21-16-12(19)6-11(18)7-13(16)20/h3-7H,8H2,1-2H3,(H,21,26).
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 442.76 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 16509696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).