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

C15H11ClN6O3S — CID 5275035

IUPAC2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN6O3S/c16-10-5-1-3-7-12(10)21-15(18-19-20-21)26-9-14(23)17-11-6-2-4-8-13(11)22(24)25/h1-8H,9H2,(H,17,23)
InChIKeyQFEZVEGFXPTLAI-UHFFFAOYSA-N
MW390.81 g/mol
LogP2.95
Rot. Bonds6

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

2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275035) has the molecular formula C15H11ClN6O3S and a molecular weight of 390.81 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275035
Molecular FormulaC15H11ClN6O3S
Molecular Weight390.81 g/mol
Exact Mass390.03
IUPAC Name2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN6O3S/c16-10-5-1-3-7-12(10)21-15(18-19-20-21)26-9-14(23)17-11-6-2-4-8-13(11)22(24)25/h1-8H,9H2,(H,17,23)
InChIKeyQFEZVEGFXPTLAI-UHFFFAOYSA-N
XLogP2.95
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 52.95
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-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275035) is 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is QFEZVEGFXPTLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O3S/c16-10-5-1-3-7-12(10)21-15(18-19-20-21)26-9-14(23)17-11-6-2-4-8-13(11)22(24)25/h1-8H,9H2,(H,17,23).
What are the key properties of 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 390.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).