methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate

C16H14N6O3 — CID 859178

IUPACmethyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccncc3)n2)c1
InChIInChI=1S/C16H14N6O3/c1-25-16(24)12-3-2-4-13(9-12)18-14(23)10-22-20-15(19-21-22)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H,18,23)
InChIKeyNJBCPKKTVXDROK-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate

methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate (PubChem CID 859178) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
PubChem CID859178
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Namemethyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccncc3)n2)c1
InChIInChI=1S/C16H14N6O3/c1-25-16(24)12-3-2-4-13(9-12)18-14(23)10-22-20-15(19-21-22)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H,18,23)
InChIKeyNJBCPKKTVXDROK-UHFFFAOYSA-N
XLogP1.16
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 7713251
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
N-(3-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4588904
N-(2,3-dihydro-1H-inden-5-yl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 651056
3-[[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]amino]-N-ethylbenzamide
CID 26625766
N-(3-methoxyphenyl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 6484449
N-(2-ethylphenyl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 5301595
methyl 4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]benzoate
CID 9128050
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-(3-hydroxyphenyl)acetamide
CID 860865
N-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]benzamide
CID 18131505
N-(3,4-dimethylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16561616
2-[5-(4-aminophenyl)tetrazol-2-yl]-N-(3-chlorophenyl)acetamide
CID 1463687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate (CID 859178) is methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccncc3)n2)c1.
What is the InChIKey of methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate?
The InChIKey is NJBCPKKTVXDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-25-16(24)12-3-2-4-13(9-12)18-14(23)10-22-20-15(19-21-22)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H,18,23).
What are the key properties of methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate?
methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate has a molecular weight of 338.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 859178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).