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

C17H15ClN6O3S — CID 5275066

IUPAC2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H15ClN6O3S/c1-10-7-11(2)16(12(18)8-10)23-17(20-21-22-23)28-9-15(25)19-13-5-3-4-6-14(13)24(26)27/h3-8H,9H2,1-2H3,(H,19,25)
InChIKeyDRBPDWGBNWPWST-UHFFFAOYSA-N
MW418.87 g/mol
LogP3.57
Rot. Bonds6

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

2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275066) has the molecular formula C17H15ClN6O3S and a molecular weight of 418.87 g/mol. Its IUPAC name is 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275066
Molecular FormulaC17H15ClN6O3S
Molecular Weight418.87 g/mol
Exact Mass418.06
IUPAC Name2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H15ClN6O3S/c1-10-7-11(2)16(12(18)8-10)23-17(20-21-22-23)28-9-15(25)19-13-5-3-4-6-14(13)24(26)27/h3-8H,9H2,1-2H3,(H,19,25)
InChIKeyDRBPDWGBNWPWST-UHFFFAOYSA-N
XLogP3.57
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275066) is 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is DRBPDWGBNWPWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3S/c1-10-7-11(2)16(12(18)8-10)23-17(20-21-22-23)28-9-15(25)19-13-5-3-4-6-14(13)24(26)27/h3-8H,9H2,1-2H3,(H,19,25).
What are the key properties of 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 418.87 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).