ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate

C13H25N5O2S — CID 83052088

IUPACethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate
SMILESCCCC(Sc1nnnn1CCNC(C)C)C(=O)OCC
InChIInChI=1S/C13H25N5O2S/c1-5-7-11(12(19)20-6-2)21-13-15-16-17-18(13)9-8-14-10(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyCVPNMVJUKMZCKJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.50
Rot. Bonds10

About ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate

ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate (PubChem CID 83052088) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate
PubChem CID83052088
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC Nameethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate
SMILESCCCC(Sc1nnnn1CCNC(C)C)C(=O)OCC
InChIInChI=1S/C13H25N5O2S/c1-5-7-11(12(19)20-6-2)21-13-15-16-17-18(13)9-8-14-10(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyCVPNMVJUKMZCKJ-UHFFFAOYSA-N
XLogP1.50
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate?
The IUPAC name of ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate (CID 83052088) is ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate.
What is the SMILES notation for ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate?
The canonical SMILES for ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate is CCCC(Sc1nnnn1CCNC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate?
The InChIKey is CVPNMVJUKMZCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-5-7-11(12(19)20-6-2)21-13-15-16-17-18(13)9-8-14-10(3)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate?
ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate has a molecular weight of 315.44 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate is sourced from PubChem (CID 83052088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).