1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

C17H15N5O3S — CID 7646516

IUPAC1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-11-5-3-4-6-14(11)21-17(18-19-20-21)26-10-16(23)13-8-7-12(2)15(9-13)22(24)25/h3-9H,10H2,1-2H3
InChIKeyLYXBZTRVLWZAMV-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7646516) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID7646516
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-11-5-3-4-6-14(11)21-17(18-19-20-21)26-10-16(23)13-8-7-12(2)15(9-13)22(24)25/h3-9H,10H2,1-2H3
InChIKeyLYXBZTRVLWZAMV-UHFFFAOYSA-N
XLogP3.16
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.16
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-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]acetamide
CID 17394512
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
CID 7877741
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 7646516) is 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccccc1-n1nnnc1SCC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is LYXBZTRVLWZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-11-5-3-4-6-14(11)21-17(18-19-20-21)26-10-16(23)13-8-7-12(2)15(9-13)22(24)25/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 369.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).