2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C16H13ClN6O3S — CID 15956706

IUPAC2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(Cl)cc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN6O3S/c1-10-6-7-11(17)8-14(10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-13(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKeyKEQZZMAHNDFXDZ-UHFFFAOYSA-N
MW404.84 g/mol
LogP3.26
Rot. Bonds6

About 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 15956706) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID15956706
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(Cl)cc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN6O3S/c1-10-6-7-11(17)8-14(10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-13(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKeyKEQZZMAHNDFXDZ-UHFFFAOYSA-N
XLogP3.26
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.26
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-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 15956706) is 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is KEQZZMAHNDFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c1-10-6-7-11(17)8-14(10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-13(12)23(25)26/h2-8H,9H2,1H3,(H,18,24).
What are the key properties of 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 404.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 15956706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).