1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid

C12H17N5O3S — CID 43242215

IUPAC1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H17N5O3S/c18-10(16-6-2-1-3-9(16)11(19)20)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,1-7H2,(H,19,20)
InChIKeyHTEQHDIHAXRTMU-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.57
Rot. Bonds5

About 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid

1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid (PubChem CID 43242215) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid
PubChem CID43242215
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H17N5O3S/c18-10(16-6-2-1-3-9(16)11(19)20)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,1-7H2,(H,19,20)
InChIKeyHTEQHDIHAXRTMU-UHFFFAOYSA-N
XLogP0.57
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid (CID 43242215) is 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid?
The InChIKey is HTEQHDIHAXRTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c18-10(16-6-2-1-3-9(16)11(19)20)7-21-12-13-14-15-17(12)8-4-5-8/h8-9H,1-7H2,(H,19,20).
What are the key properties of 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid?
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43242215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).