1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C15H11N5O3S — CID 708619

IUPAC1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O3S/c21-14(11-6-8-13(9-7-11)20(22)23)10-24-15-16-17-18-19(15)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyBGPGICJSOJXUJY-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.55
Rot. Bonds6

About 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 708619) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID708619
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O3S/c21-14(11-6-8-13(9-7-11)20(22)23)10-24-15-16-17-18-19(15)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyBGPGICJSOJXUJY-UHFFFAOYSA-N
XLogP2.55
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.55
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-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
(1-phenyltetrazol-5-yl) N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
CID 6377714
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
1-[3-Nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 821204
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
N'-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695514
4-(5-Benzylsulfanyltetrazol-1-yl)benzamide
CID 661352
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
4-[5-[2-(4-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1071310

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 708619) is 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is BGPGICJSOJXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-14(11-6-8-13(9-7-11)20(22)23)10-24-15-16-17-18-19(15)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 341.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 708619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).