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

C17H15N5O3S — CID 9338926

IUPAC1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2cc(C)cc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-10-6-11(2)8-14(7-10)21-17(18-19-20-21)26-16-5-4-13(12(3)23)9-15(16)22(24)25/h4-9H,1-3H3
InChIKeyLPVVZNRHFRGRMH-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.54
Rot. Bonds5

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

1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone (PubChem CID 9338926) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
PubChem CID9338926
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2cc(C)cc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-10-6-11(2)8-14(7-10)21-17(18-19-20-21)26-16-5-4-13(12(3)23)9-15(16)22(24)25/h4-9H,1-3H3
InChIKeyLPVVZNRHFRGRMH-UHFFFAOYSA-N
XLogP3.54
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.54
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-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718
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
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23990134
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone (CID 9338926) is 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone is CC(=O)c1ccc(Sc2nnnn2-c2cc(C)cc(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
The InChIKey is LPVVZNRHFRGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-10-6-11(2)8-14(7-10)21-17(18-19-20-21)26-16-5-4-13(12(3)23)9-15(16)22(24)25/h4-9H,1-3H3.
What are the key properties of 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone?
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone has a molecular weight of 369.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone is sourced from PubChem (CID 9338926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).