4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde

C16H13N5O3S — CID 9338829

IUPAC4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
SMILESCc1cccc(-n2nnnc2Sc2ccc(C=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H13N5O3S/c1-10-4-3-5-13(11(10)2)20-16(17-18-19-20)25-15-7-6-12(9-22)8-14(15)21(23)24/h3-9H,1-2H3
InChIKeyFQHJHAAVNSDDIA-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.15
Rot. Bonds5

About 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde

4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde (PubChem CID 9338829) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
PubChem CID9338829
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
SMILESCc1cccc(-n2nnnc2Sc2ccc(C=O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C16H13N5O3S/c1-10-4-3-5-13(11(10)2)20-16(17-18-19-20)25-15-7-6-12(9-22)8-14(15)21(23)24/h3-9H,1-2H3
InChIKeyFQHJHAAVNSDDIA-UHFFFAOYSA-N
XLogP3.15
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-6-fluorobenzonitrile
CID 9030085
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 107811053
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde?
The IUPAC name of 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde (CID 9338829) is 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde is Cc1cccc(-n2nnnc2Sc2ccc(C=O)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde?
The InChIKey is FQHJHAAVNSDDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-10-4-3-5-13(11(10)2)20-16(17-18-19-20)25-15-7-6-12(9-22)8-14(15)21(23)24/h3-9H,1-2H3.
What are the key properties of 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde?
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde has a molecular weight of 355.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde is sourced from PubChem (CID 9338829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).