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

C15H10ClFN6O3S — CID 15956707

IUPAC2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1cc(F)ccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClFN6O3S/c16-10-6-5-9(17)7-13(10)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)
InChIKeyJVEOTAZTQCLXGS-UHFFFAOYSA-N
MW408.80 g/mol
LogP3.09
Rot. Bonds6

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

2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 15956707) has the molecular formula C15H10ClFN6O3S and a molecular weight of 408.80 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID15956707
Molecular FormulaC15H10ClFN6O3S
Molecular Weight408.80 g/mol
Exact Mass408.02
IUPAC Name2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1cc(F)ccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClFN6O3S/c16-10-6-5-9(17)7-13(10)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)
InChIKeyJVEOTAZTQCLXGS-UHFFFAOYSA-N
XLogP3.09
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.09
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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Related Compounds

N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275035
2-[1-(2,3-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275043
2-[1-(3-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275044
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275064
2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956705
2-[1-(5-chloro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956706
2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 15956708
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 56589524
N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2876978
N-(3-chloro-4-fluorophenyl)-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 1187967
Cambridge id 7178302
CID 1303785

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 15956707) is 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nnnn1-c1cc(F)ccc1Cl)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is JVEOTAZTQCLXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN6O3S/c16-10-6-5-9(17)7-13(10)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24).
What are the key properties of 2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2-chloro-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 408.80 g/mol, XLogP of 3.09, 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-5-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 15956707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).