2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid

C12H13N5O2 — CID 64616037

IUPAC2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C12H13N5O2/c18-11(19)6-9-7-16(8-9)12-13-14-15-17(12)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19)
InChIKeyNMOWPYOSXYKHEX-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.57
Rot. Bonds4

About 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid

2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid (PubChem CID 64616037) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid
PubChem CID64616037
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C12H13N5O2/c18-11(19)6-9-7-16(8-9)12-13-14-15-17(12)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19)
InChIKeyNMOWPYOSXYKHEX-UHFFFAOYSA-N
XLogP0.57
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid (CID 64616037) is 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(c2nnnn2-c2ccccc2)C1.
What is the InChIKey of 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid?
The InChIKey is NMOWPYOSXYKHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c18-11(19)6-9-7-16(8-9)12-13-14-15-17(12)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19).
What are the key properties of 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid?
2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid has a molecular weight of 259.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenyltetrazol-5-yl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).