1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone

C12H12N4O — CID 134853028

IUPAC1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C/Cn2cnnn2)cc1
InChIInChI=1S/C12H12N4O/c1-10(17)12-6-4-11(5-7-12)3-2-8-16-9-13-14-15-16/h2-7,9H,8H2,1H3/b3-2+
InChIKeyNRYAMJFWCVGLGM-NSCUHMNNSA-N
MW228.26 g/mol
LogP1.59
Rot. Bonds4

About 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone

1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone (PubChem CID 134853028) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone
PubChem CID134853028
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C/Cn2cnnn2)cc1
InChIInChI=1S/C12H12N4O/c1-10(17)12-6-4-11(5-7-12)3-2-8-16-9-13-14-15-16/h2-7,9H,8H2,1H3/b3-2+
InChIKeyNRYAMJFWCVGLGM-NSCUHMNNSA-N
XLogP1.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone (CID 134853028) is 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone is CC(=O)c1ccc(/C=C/Cn2cnnn2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone?
The InChIKey is NRYAMJFWCVGLGM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N4O/c1-10(17)12-6-4-11(5-7-12)3-2-8-16-9-13-14-15-16/h2-7,9H,8H2,1H3/b3-2+.
What are the key properties of 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone?
1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone has a molecular weight of 228.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(tetrazol-1-yl)prop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 134853028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).