lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)

C9H12LaN12O6 — CID 156633731

IUPAClanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
SMILESO=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.[La]
InChIInChI=1S/3C3H4N4O2.La/c3*8-3(9)1-2-4-6-7-5-2;/h3*1H2,(H,8,9)(H,4,5,6,7);
InChIKeyHBGXBVJXRGVWNL-UHFFFAOYSA-N
MW523.18 g/mol
LogP-3.52
Rot. Bonds6

About lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)

lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid) (PubChem CID 156633731) has the molecular formula C9H12LaN12O6 and a molecular weight of 523.18 g/mol. Its IUPAC name is lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid).

Molecular Properties

Compound Namelanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
PubChem CID156633731
Molecular FormulaC9H12LaN12O6
Molecular Weight523.18 g/mol
Exact Mass523.01
IUPAC Namelanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
SMILESO=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.[La]
InChIInChI=1S/3C3H4N4O2.La/c3*8-3(9)1-2-4-6-7-5-2;/h3*1H2,(H,8,9)(H,4,5,6,7);
InChIKeyHBGXBVJXRGVWNL-UHFFFAOYSA-N
XLogP-3.52
TPSA275.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.18
LogP ≤ 5-3.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)?
The IUPAC name of lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid) (CID 156633731) is lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid).
What is the SMILES notation for lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)?
The canonical SMILES for lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid) is O=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.O=C(O)Cc1nn[nH]n1.[La].
What is the InChIKey of lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)?
The InChIKey is HBGXBVJXRGVWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H4N4O2.La/c3*8-3(9)1-2-4-6-7-5-2;/h3*1H2,(H,8,9)(H,4,5,6,7);.
What are the key properties of lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)?
lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid) has a molecular weight of 523.18 g/mol, XLogP of -3.52, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid) is sourced from PubChem (CID 156633731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).