4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine

C12H14N6O3S — CID 133329617

IUPAC4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
SMILESCc1cc(Sc2nnnn2C2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3S/c1-8-6-11(13-7-10(8)18(19)20)22-12-14-15-16-17(12)9-2-4-21-5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyLATADPBKUNEFPN-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.79
Rot. Bonds4

About 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine

4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine (PubChem CID 133329617) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine.

Molecular Properties

Compound Name4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
PubChem CID133329617
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
SMILESCc1cc(Sc2nnnn2C2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3S/c1-8-6-11(13-7-10(8)18(19)20)22-12-14-15-16-17(12)9-2-4-21-5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyLATADPBKUNEFPN-UHFFFAOYSA-N
XLogP1.79
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine?
The IUPAC name of 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine (CID 133329617) is 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine.
What is the SMILES notation for 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine?
The canonical SMILES for 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine is Cc1cc(Sc2nnnn2C2CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine?
The InChIKey is LATADPBKUNEFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-8-6-11(13-7-10(8)18(19)20)22-12-14-15-16-17(12)9-2-4-21-5-3-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine?
4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine has a molecular weight of 322.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine is sourced from PubChem (CID 133329617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).