[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate

C12H14N4O2 — CID 134967805

IUPAC[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate
SMILESCCC(=O)O[C@@H](C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-3-11(17)18-9(2)16-14-12(13-15-16)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
InChIKeyJIWZJNUDWWITOQ-VIFPVBQESA-N
MW246.27 g/mol
LogP1.81
Rot. Bonds4

About [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate

[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate (PubChem CID 134967805) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate
PubChem CID134967805
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate
SMILESCCC(=O)O[C@@H](C)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-3-11(17)18-9(2)16-14-12(13-15-16)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1
InChIKeyJIWZJNUDWWITOQ-VIFPVBQESA-N
XLogP1.81
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoic acid
CID 2892535
Ethyl (5-phenyl-2H-tetrazol-2-yl)acetate
CID 583011
2-(5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 701825
[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-acetic acid
CID 579001
2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 1086563
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid methyl ester
CID 644796
3-[5-(4-Ethylphenyl)-2-tetrazolyl]propanoic acid methyl ester
CID 647427
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid
CID 651433
Propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
CID 2902401
3-(5-phenyl-2H-tetraazol-2-yl)propanoic acid
CID 845287
2-(5-phenyl-2H-tetrazol-2-yl)ethanol
CID 583007

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate?
The IUPAC name of [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate (CID 134967805) is [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate.
What is the SMILES notation for [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate?
The canonical SMILES for [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate is CCC(=O)O[C@@H](C)n1nnc(-c2ccccc2)n1.
What is the InChIKey of [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate?
The InChIKey is JIWZJNUDWWITOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-11(17)18-9(2)16-14-12(13-15-16)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate?
[(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate has a molecular weight of 246.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyltetrazol-2-yl)ethyl] propanoate is sourced from PubChem (CID 134967805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).