2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid

C11H13N5O2 — CID 81318049

IUPAC2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid
SMILESCn1nnnc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C11H13N5O2/c1-16-11(13-14-15-16)12-7-9-5-3-2-4-8(9)6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,12,13,15)
InChIKeyIOYADHFQQFUXNB-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.45
Rot. Bonds5

About 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid

2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid (PubChem CID 81318049) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid
PubChem CID81318049
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid
SMILESCn1nnnc1NCc1ccccc1CC(=O)O
InChIInChI=1S/C11H13N5O2/c1-16-11(13-14-15-16)12-7-9-5-3-2-4-8(9)6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,12,13,15)
InChIKeyIOYADHFQQFUXNB-UHFFFAOYSA-N
XLogP0.45
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid (CID 81318049) is 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid is Cn1nnnc1NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid?
The InChIKey is IOYADHFQQFUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-16-11(13-14-15-16)12-7-9-5-3-2-4-8(9)6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,12,13,15).
What are the key properties of 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid?
2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid has a molecular weight of 247.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1-methyltetrazol-5-yl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).