ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate

C13H22N6O3S — CID 27139122

IUPACethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnnn2C(C)C)CC1
InChIInChI=1S/C13H22N6O3S/c1-4-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10(2)3/h10H,4-9H2,1-3H3
InChIKeyUBYOFHCJOOWJQU-UHFFFAOYSA-N
MW342.43 g/mol
LogP0.65
Rot. Bonds5

About ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 27139122) has the molecular formula C13H22N6O3S and a molecular weight of 342.43 g/mol. Its IUPAC name is ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID27139122
Molecular FormulaC13H22N6O3S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Nameethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnnn2C(C)C)CC1
InChIInChI=1S/C13H22N6O3S/c1-4-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10(2)3/h10H,4-9H2,1-3H3
InChIKeyUBYOFHCJOOWJQU-UHFFFAOYSA-N
XLogP0.65
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate (CID 27139122) is ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnnn2C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is UBYOFHCJOOWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3S/c1-4-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 342.43 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 27139122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).