1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone

C12H14ClN5O — CID 157251559

IUPAC1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
SMILESCCCn1nnnc1CC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H14ClN5O/c1-2-6-18-11(15-16-17-18)7-10(19)8-4-3-5-9(13)12(8)14/h3-5H,2,6-7,14H2,1H3
InChIKeyAWKFGBPYBWRDTK-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.74
Rot. Bonds5

About 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone

1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone (PubChem CID 157251559) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
PubChem CID157251559
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
SMILESCCCn1nnnc1CC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C12H14ClN5O/c1-2-6-18-11(15-16-17-18)7-10(19)8-4-3-5-9(13)12(8)14/h3-5H,2,6-7,14H2,1H3
InChIKeyAWKFGBPYBWRDTK-UHFFFAOYSA-N
XLogP1.74
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone (CID 157251559) is 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone is CCCn1nnnc1CC(=O)c1cccc(Cl)c1N.
What is the InChIKey of 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The InChIKey is AWKFGBPYBWRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-2-6-18-11(15-16-17-18)7-10(19)8-4-3-5-9(13)12(8)14/h3-5H,2,6-7,14H2,1H3.
What are the key properties of 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone has a molecular weight of 279.73 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone is sourced from PubChem (CID 157251559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).