N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17Cl2N5OS — CID 15956701

IUPACN-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C18H17Cl2N5OS/c1-10-7-11(2)17(12(3)8-10)25-18(22-23-24-25)27-9-15(26)21-16-13(19)5-4-6-14(16)20/h4-8H,9H2,1-3H3,(H,21,26)
InChIKeyJTUUTKLXAMMFKP-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.63
Rot. Bonds5

About N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 15956701) has the molecular formula C18H17Cl2N5OS and a molecular weight of 422.34 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID15956701
Molecular FormulaC18H17Cl2N5OS
Molecular Weight422.34 g/mol
Exact Mass421.05
IUPAC NameN-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C18H17Cl2N5OS/c1-10-7-11(2)17(12(3)8-10)25-18(22-23-24-25)27-9-15(26)21-16-13(19)5-4-6-14(16)20/h4-8H,9H2,1-3H3,(H,21,26)
InChIKeyJTUUTKLXAMMFKP-UHFFFAOYSA-N
XLogP4.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 15956701) is N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2c(Cl)cccc2Cl)c(C)c1.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is JTUUTKLXAMMFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5OS/c1-10-7-11(2)17(12(3)8-10)25-18(22-23-24-25)27-9-15(26)21-16-13(19)5-4-6-14(16)20/h4-8H,9H2,1-3H3,(H,21,26).
What are the key properties of N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 422.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 15956701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).