(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile

C14H14N6O — CID 24530293

IUPAC(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H14N6O/c1-9-3-5-11(6-4-9)14-17-19-20(18-14)8-13(21)12(7-15)10(2)16/h3-6H,8,16H2,1-2H3/b12-10+
InChIKeyFAOMBGJCTNRXLX-ZRDIBKRKSA-N
MW282.31 g/mol
LogP0.97
Rot. Bonds4

About (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile (PubChem CID 24530293) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
PubChem CID24530293
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H14N6O/c1-9-3-5-11(6-4-9)14-17-19-20(18-14)8-13(21)12(7-15)10(2)16/h3-6H,8,16H2,1-2H3/b12-10+
InChIKeyFAOMBGJCTNRXLX-ZRDIBKRKSA-N
XLogP0.97
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
(2-cyanophenyl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825682
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
N-(3-cyanothiophen-2-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 27278327
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
N-(methylcarbamoyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465644
1-(2,5-dimethylphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465605
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 46627750
N-(1-aminopropan-2-yl)-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 119584047
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465632
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 17409350

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile (CID 24530293) is (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)Cn1nnc(-c2ccc(C)cc2)n1.
What is the InChIKey of (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile?
The InChIKey is FAOMBGJCTNRXLX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H14N6O/c1-9-3-5-11(6-4-9)14-17-19-20(18-14)8-13(21)12(7-15)10(2)16/h3-6H,8,16H2,1-2H3/b12-10+.
What are the key properties of (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile has a molecular weight of 282.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile is sourced from PubChem (CID 24530293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).