4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid

C12H15N5O2S — CID 79554470

IUPAC4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCCCCn1nnnc1CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O2S/c1-2-3-6-17-11(14-15-16-17)8-20-9-4-5-13-10(7-9)12(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyHKNHNVKKYNEIFF-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.86
Rot. Bonds7

About 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554470) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554470
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCCCCn1nnnc1CSc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O2S/c1-2-3-6-17-11(14-15-16-17)8-20-9-4-5-13-10(7-9)12(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyHKNHNVKKYNEIFF-UHFFFAOYSA-N
XLogP1.86
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(butylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554876
3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid
CID 66137611
1-butyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 47009469
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79553961
4-[(1-propyltetrazol-5-yl)methylsulfanyl]phenol
CID 60864055
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
2-[(1-butyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43417030
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79554470) is 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid is CCCCn1nnnc1CSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is HKNHNVKKYNEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-3-6-17-11(14-15-16-17)8-20-9-4-5-13-10(7-9)12(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyltetrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).