ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate

C13H23N5O2S — CID 63035201

IUPACethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nnnn1C1CC1)C(=O)OCC
InChIInChI=1S/C13H23N5O2S/c1-3-8-14-11(12(19)20-4-2)7-9-21-13-15-16-17-18(13)10-5-6-10/h10-11,14H,3-9H2,1-2H3
InChIKeyADISXJQVEUODAT-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.42
Rot. Bonds10

About ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate

ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate (PubChem CID 63035201) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
PubChem CID63035201
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Nameethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nnnn1C1CC1)C(=O)OCC
InChIInChI=1S/C13H23N5O2S/c1-3-8-14-11(12(19)20-4-2)7-9-21-13-15-16-17-18(13)10-5-6-10/h10-11,14H,3-9H2,1-2H3
InChIKeyADISXJQVEUODAT-UHFFFAOYSA-N
XLogP1.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
methyl 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(ethylamino)butanoate
CID 63035729
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanenitrile
CID 55145079
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-propylpentan-2-amine
CID 64648944
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
CID 64648928
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
CID 60693268
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoic acid
CID 63033610
1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
CID 63628121
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate (CID 63035201) is ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate is CCCNC(CCSc1nnnn1C1CC1)C(=O)OCC.
What is the InChIKey of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate?
The InChIKey is ADISXJQVEUODAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-3-8-14-11(12(19)20-4-2)7-9-21-13-15-16-17-18(13)10-5-6-10/h10-11,14H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate?
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate has a molecular weight of 313.43 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate is sourced from PubChem (CID 63035201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).