N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

C17H16N6O3S — CID 2924754

IUPACN-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3S/c1-2-15(16(24)18-12-8-10-14(11-9-12)23(25)26)27-17-19-20-21-22(17)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,18,24)
InChIKeyKOCRXGCDCFBLKZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.08
Rot. Bonds7

About N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 2924754) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
PubChem CID2924754
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC NameN-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O3S/c1-2-15(16(24)18-12-8-10-14(11-9-12)23(25)26)27-17-19-20-21-22(17)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,18,24)
InChIKeyKOCRXGCDCFBLKZ-UHFFFAOYSA-N
XLogP3.08
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.08
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-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1006914
N-(4-Acetylamino-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075034
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4898224
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11646959
N-(2-methyl-4-nitro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11647258
2-{[1-(2,4-difluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1135803
N-(4-acetamidophenyl)-2-[[1-(4-ethylphenyl)-5-tetrazolyl]thio]acetamide
CID 1078044
1-(4-nitrophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2927216
2-[1-(4-Acetylamino-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-cyclopentyl-acetamide
CID 1455226
N-(2-Fluoro-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 859399

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (CID 2924754) is N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is KOCRXGCDCFBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-2-15(16(24)18-12-8-10-14(11-9-12)23(25)26)27-17-19-20-21-22(17)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H,18,24).
What are the key properties of N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 384.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 2924754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).