methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate

C10H10N6O4S — CID 81141370

IUPACmethyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O4S/c1-6-3-4-7(16(18)19)9(11-6)21-10-12-13-14-15(10)5-8(17)20-2/h3-4H,5H2,1-2H3
InChIKeyJEIVHLMTSQZSRS-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate

methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate (PubChem CID 81141370) has the molecular formula C10H10N6O4S and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
PubChem CID81141370
Molecular FormulaC10H10N6O4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Namemethyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O4S/c1-6-3-4-7(16(18)19)9(11-6)21-10-12-13-14-15(10)5-8(17)20-2/h3-4H,5H2,1-2H3
InChIKeyJEIVHLMTSQZSRS-UHFFFAOYSA-N
XLogP0.61
TPSA125.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221
3-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 81136184
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid
CID 58610409
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 81136505
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate (CID 81141370) is methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1Sc1nc(C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The InChIKey is JEIVHLMTSQZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4S/c1-6-3-4-7(16(18)19)9(11-6)21-10-12-13-14-15(10)5-8(17)20-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate has a molecular weight of 310.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 81141370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).