3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid

C8H10N6O2 — CID 107975976

IUPAC3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid
SMILESCn1cnc(-c2nnnn2CCC(=O)O)c1
InChIInChI=1S/C8H10N6O2/c1-13-4-6(9-5-13)8-10-11-12-14(8)3-2-7(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyHCBGOGNSGNKNSH-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.45
Rot. Bonds4

About 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid

3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid (PubChem CID 107975976) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid
PubChem CID107975976
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid
SMILESCn1cnc(-c2nnnn2CCC(=O)O)c1
InChIInChI=1S/C8H10N6O2/c1-13-4-6(9-5-13)8-10-11-12-14(8)3-2-7(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyHCBGOGNSGNKNSH-UHFFFAOYSA-N
XLogP-0.45
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid (CID 107975976) is 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid is Cn1cnc(-c2nnnn2CCC(=O)O)c1.
What is the InChIKey of 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is HCBGOGNSGNKNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-13-4-6(9-5-13)8-10-11-12-14(8)3-2-7(15)16/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid?
3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 222.21 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylimidazol-4-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 107975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).