1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone

C18H17N5O2 — CID 6031982

IUPAC1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
SMILESCOc1ccc(-n2nnnc2/C=C/Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C18H17N5O2/c1-13(24)14-4-3-5-15(12-14)19-11-10-18-20-21-22-23(18)16-6-8-17(25-2)9-7-16/h3-12,19H,1-2H3/b11-10+
InChIKeyGOHPIKIAQZDQDM-ZHACJKMWSA-N
MW335.37 g/mol
LogP2.96
Rot. Bonds6

About 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone

1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone (PubChem CID 6031982) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
PubChem CID6031982
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
SMILESCOc1ccc(-n2nnnc2/C=C/Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C18H17N5O2/c1-13(24)14-4-3-5-15(12-14)19-11-10-18-20-21-22-23(18)16-6-8-17(25-2)9-7-16/h3-12,19H,1-2H3/b11-10+
InChIKeyGOHPIKIAQZDQDM-ZHACJKMWSA-N
XLogP2.96
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone (CID 6031982) is 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone is COc1ccc(-n2nnnc2/C=C/Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone?
The InChIKey is GOHPIKIAQZDQDM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13(24)14-4-3-5-15(12-14)19-11-10-18-20-21-22-23(18)16-6-8-17(25-2)9-7-16/h3-12,19H,1-2H3/b11-10+.
What are the key properties of 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone?
1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone has a molecular weight of 335.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone is sourced from PubChem (CID 6031982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).