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

C15H10BrN5O3S — CID 133464808

IUPAC1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN5O3S/c1-9(22)10-2-7-14(13(8-10)21(23)24)25-15-17-18-19-20(15)12-5-3-11(16)4-6-12/h2-8H,1H3
InChIKeyVEIMTUPRCZZSTN-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.69
Rot. Bonds5

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

1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone (PubChem CID 133464808) has the molecular formula C15H10BrN5O3S and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
PubChem CID133464808
Molecular FormulaC15H10BrN5O3S
Molecular Weight420.25 g/mol
Exact Mass418.97
IUPAC Name1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN5O3S/c1-9(22)10-2-7-14(13(8-10)21(23)24)25-15-17-18-19-20(15)12-5-3-11(16)4-6-12/h2-8H,1H3
InChIKeyVEIMTUPRCZZSTN-UHFFFAOYSA-N
XLogP3.69
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.69
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-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
CID 39743396
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
CID 60567794
N-[2-(dimethylamino)ethyl]-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide
CID 4841400
ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23990134
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
CID 39127432

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone (CID 133464808) is 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nnnn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The InChIKey is VEIMTUPRCZZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O3S/c1-9(22)10-2-7-14(13(8-10)21(23)24)25-15-17-18-19-20(15)12-5-3-11(16)4-6-12/h2-8H,1H3.
What are the key properties of 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone has a molecular weight of 420.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone is sourced from PubChem (CID 133464808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).