3-(3-methyltetrazol-1-ium-1-yl)propanoic acid

C5H9N4O2+ — CID 151748997

IUPAC3-(3-methyltetrazol-1-ium-1-yl)propanoic acid
SMILESCn1nc[n+](CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c1-8-6-4-9(7-8)3-2-5(10)11/h4H,2-3H2,1H3/p+1
InChIKeyROCXEMDAKGOLCZ-UHFFFAOYSA-O
MW157.15 g/mol
LogP-1.42
Rot. Bonds3

About 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid

3-(3-methyltetrazol-1-ium-1-yl)propanoic acid (PubChem CID 151748997) has the molecular formula C5H9N4O2+ and a molecular weight of 157.15 g/mol. Its IUPAC name is 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyltetrazol-1-ium-1-yl)propanoic acid
PubChem CID151748997
Molecular FormulaC5H9N4O2+
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name3-(3-methyltetrazol-1-ium-1-yl)propanoic acid
SMILESCn1nc[n+](CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c1-8-6-4-9(7-8)3-2-5(10)11/h4H,2-3H2,1H3/p+1
InChIKeyROCXEMDAKGOLCZ-UHFFFAOYSA-O
XLogP-1.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 1273034
methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84685271
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410
4-(1H-Tetrazol-1-yl)butanoic acid
CID 22996543
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 3162906
5-Aminotetrazole-1-propanoic acid
CID 84759102
3-(Tetrazol-1-yl)propyl acetate
CID 134855397

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid?
The IUPAC name of 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid (CID 151748997) is 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid is Cn1nc[n+](CCC(=O)O)n1.
What is the InChIKey of 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid?
The InChIKey is ROCXEMDAKGOLCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N4O2/c1-8-6-4-9(7-8)3-2-5(10)11/h4H,2-3H2,1H3/p+1.
What are the key properties of 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid?
3-(3-methyltetrazol-1-ium-1-yl)propanoic acid has a molecular weight of 157.15 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyltetrazol-1-ium-1-yl)propanoic acid is sourced from PubChem (CID 151748997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).