2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C19H19N5O3S — CID 112802457

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N5O3S/c1-2-3-5-14-8-10-16(11-9-14)23-19(20-21-22-23)28-13-18(25)15-6-4-7-17(12-15)24(26)27/h4,6-12H,2-3,5,13H2,1H3
InChIKeyOLAAXLKMLZGOAC-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.89
Rot. Bonds9

About 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 112802457) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID112802457
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N5O3S/c1-2-3-5-14-8-10-16(11-9-14)23-19(20-21-22-23)28-13-18(25)15-6-4-7-17(12-15)24(26)27/h4,6-12H,2-3,5,13H2,1H3
InChIKeyOLAAXLKMLZGOAC-UHFFFAOYSA-N
XLogP3.89
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
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

1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 16535892
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propylphenyl)ethanone
CID 9407655
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 7455481
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 9360298
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 51287849
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 112802457) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone is CCCCc1ccc(-n2nnnc2SCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is OLAAXLKMLZGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-3-5-14-8-10-16(11-9-14)23-19(20-21-22-23)28-13-18(25)15-6-4-7-17(12-15)24(26)27/h4,6-12H,2-3,5,13H2,1H3.
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 397.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 112802457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).