4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid

C12H13N3O2S — CID 79554378

IUPAC4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCn2ccnc2)ccn1
InChIInChI=1S/C12H13N3O2S/c16-12(17)11-8-10(2-3-14-11)18-7-1-5-15-6-4-13-9-15/h2-4,6,8-9H,1,5,7H2,(H,16,17)
InChIKeyOJFSWVGMCMSJJY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.16
Rot. Bonds6

About 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid

4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 79554378) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
PubChem CID79554378
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCn2ccnc2)ccn1
InChIInChI=1S/C12H13N3O2S/c16-12(17)11-8-10(2-3-14-11)18-7-1-5-15-6-4-13-9-15/h2-4,6,8-9H,1,5,7H2,(H,16,17)
InChIKeyOJFSWVGMCMSJJY-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
3-fluoro-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 107689821
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
CID 107553286
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid (CID 79554378) is 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1cc(SCCCn2ccnc2)ccn1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is OJFSWVGMCMSJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)11-8-10(2-3-14-11)18-7-1-5-15-6-4-13-9-15/h2-4,6,8-9H,1,5,7H2,(H,16,17).
What are the key properties of 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid?
4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 79554378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).