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

C9H8N6O4S — CID 81131908

IUPAC2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(Sc2nnnn2CC(=O)O)n1
InChIInChI=1S/C9H8N6O4S/c1-5-2-3-6(15(18)19)8(10-5)20-9-11-12-13-14(9)4-7(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyRTAUWBABNISETI-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.52
Rot. Bonds5

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

2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 81131908) has the molecular formula C9H8N6O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID81131908
Molecular FormulaC9H8N6O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])c(Sc2nnnn2CC(=O)O)n1
InChIInChI=1S/C9H8N6O4S/c1-5-2-3-6(15(18)19)8(10-5)20-9-11-12-13-14(9)4-7(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKeyRTAUWBABNISETI-UHFFFAOYSA-N
XLogP0.52
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
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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Related Compounds

methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 81141370
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 66093260
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
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
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972
4-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 81132262
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
5-(1-ethyltetrazol-5-yl)sulfanyl-2,4-dinitrobenzoic acid
CID 58610409
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
CID 80512525
2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574085

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (CID 81131908) is 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is Cc1ccc([N+](=O)[O-])c(Sc2nnnn2CC(=O)O)n1.
What is the InChIKey of 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is RTAUWBABNISETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O4S/c1-5-2-3-6(15(18)19)8(10-5)20-9-11-12-13-14(9)4-7(16)17/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 296.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 81131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).