2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid

C11H13N5O2S — CID 8003369

IUPAC2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCCn1nnnc1CSc1ncccc1C(=O)O
InChIInChI=1S/C11H13N5O2S/c1-2-6-16-9(13-14-15-16)7-19-10-8(11(17)18)4-3-5-12-10/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyDCZIFQHCIDXNKM-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.47
Rot. Bonds6

About 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 8003369) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID8003369
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCCn1nnnc1CSc1ncccc1C(=O)O
InChIInChI=1S/C11H13N5O2S/c1-2-6-16-9(13-14-15-16)7-19-10-8(11(17)18)4-3-5-12-10/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyDCZIFQHCIDXNKM-UHFFFAOYSA-N
XLogP1.47
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 8003369) is 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid is CCCn1nnnc1CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is DCZIFQHCIDXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-2-6-16-9(13-14-15-16)7-19-10-8(11(17)18)4-3-5-12-10/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 8003369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).