2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid

C12H10N6O3 — CID 168524333

IUPAC2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
SMILESN#CCC(=O)Nc1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C12H10N6O3/c13-5-4-10(19)14-9-3-1-2-8(6-9)12-15-17-18(16-12)7-11(20)21/h1-3,6H,4,7H2,(H,14,19)(H,20,21)
InChIKeyLLGGQHXDDAKVSM-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.28
Rot. Bonds5

About 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid

2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid (PubChem CID 168524333) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
PubChem CID168524333
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
SMILESN#CCC(=O)Nc1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C12H10N6O3/c13-5-4-10(19)14-9-3-1-2-8(6-9)12-15-17-18(16-12)7-11(20)21/h1-3,6H,4,7H2,(H,14,19)(H,20,21)
InChIKeyLLGGQHXDDAKVSM-UHFFFAOYSA-N
XLogP0.28
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
N-(3-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4588904
N-[4-(cyanomethyl)phenyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3995748
2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606710
2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
N-(3,4-dimethylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16561616
4-[[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzamide
CID 7491286

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid (CID 168524333) is 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid is N#CCC(=O)Nc1cccc(-c2nnn(CC(=O)O)n2)c1.
What is the InChIKey of 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid?
The InChIKey is LLGGQHXDDAKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c13-5-4-10(19)14-9-3-1-2-8(6-9)12-15-17-18(16-12)7-11(20)21/h1-3,6H,4,7H2,(H,14,19)(H,20,21).
What are the key properties of 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid?
2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 168524333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).