3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid

C10H9N5O4S — CID 170761196

IUPAC3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1Sc1nnnn1C
InChIInChI=1S/C10H9N5O4S/c1-5-3-6(15(18)19)4-7(9(16)17)8(5)20-10-11-12-13-14(10)2/h3-4H,1-2H3,(H,16,17)
InChIKeyMIEUPFIUORKMPI-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.28
Rot. Bonds4

About 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid

3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid (PubChem CID 170761196) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
PubChem CID170761196
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC Name3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1Sc1nnnn1C
InChIInChI=1S/C10H9N5O4S/c1-5-3-6(15(18)19)4-7(9(16)17)8(5)20-10-11-12-13-14(10)2/h3-4H,1-2H3,(H,16,17)
InChIKeyMIEUPFIUORKMPI-UHFFFAOYSA-N
XLogP1.28
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid (CID 170761196) is 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid is Cc1cc([N+](=O)[O-])cc(C(=O)O)c1Sc1nnnn1C.
What is the InChIKey of 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is MIEUPFIUORKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c1-5-3-6(15(18)19)4-7(9(16)17)8(5)20-10-11-12-13-14(10)2/h3-4H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid?
3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 295.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 170761196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).