N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C15H12N6O3S — CID 576275

IUPACN-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O3S/c22-14(16-11-5-4-8-13(9-11)21(23)24)10-25-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,22)
InChIKeyIPSZZYXHAOQNRB-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.30
Rot. Bonds6

About N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 576275) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID576275
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC NameN-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O3S/c22-14(16-11-5-4-8-13(9-11)21(23)24)10-25-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,22)
InChIKeyIPSZZYXHAOQNRB-UHFFFAOYSA-N
XLogP2.30
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.30
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-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
N-(3-Acetylamino-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648551
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 689210
N-(4-Acetylamino-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075034
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275035
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11646959
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
2-{[1-(2,4-difluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1135803
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2347118
1-(4-nitrophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2927216
2-(1-Phenyltetrazol-5-yl)sulfanylacetamide
CID 716331
N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4431733

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 576275) is N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is IPSZZYXHAOQNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c22-14(16-11-5-4-8-13(9-11)21(23)24)10-25-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,22).
What are the key properties of N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 356.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 576275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).