N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C18H15BrN6O — CID 3802747

IUPACN-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)NN=CC=Cc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN6O/c19-16-10-8-14(9-11-16)5-4-12-20-21-17(26)13-25-23-18(22-24-25)15-6-2-1-3-7-15/h1-12H,13H2,(H,21,26)
InChIKeyVRYSACPZDUOFNJ-UHFFFAOYSA-N
MW411.26 g/mol
LogP2.92
Rot. Bonds6

About N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 3802747) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID3802747
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC NameN-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)NN=CC=Cc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN6O/c19-16-10-8-14(9-11-16)5-4-12-20-21-17(26)13-25-23-18(22-24-25)15-6-2-1-3-7-15/h1-12H,13H2,(H,21,26)
InChIKeyVRYSACPZDUOFNJ-UHFFFAOYSA-N
XLogP2.92
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 25250896
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-[(3-bromophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5235899
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 171985576
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079468
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3964614
N-[(2-methyl-3-phenylprop-2-enylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 679124
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 119055721
2-(5-phenyltetrazol-2-yl)-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8524097
N-[(Z)-(3-phenoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929862

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 3802747) is N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is O=C(Cn1nnc(-c2ccccc2)n1)NN=CC=Cc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is VRYSACPZDUOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O/c19-16-10-8-14(9-11-16)5-4-12-20-21-17(26)13-25-23-18(22-24-25)15-6-2-1-3-7-15/h1-12H,13H2,(H,21,26).
What are the key properties of N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 411.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)prop-2-enylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 3802747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).