(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide

C21H16BrN5O2 — CID 24661294

IUPAC(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Br
InChIInChI=1S/C21H16BrN5O2/c1-14-12-16(9-10-18(14)22)23-21(28)19(13-17-8-5-11-29-17)27-20(24-25-26-27)15-6-3-2-4-7-15/h2-13H,1H3,(H,23,28)/b19-13-
InChIKeyWJTDIWNSVNKOHZ-UYRXBGFRSA-N
MW450.30 g/mol
LogP4.64
Rot. Bonds5

About (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide

(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide (PubChem CID 24661294) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
PubChem CID24661294
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Br
InChIInChI=1S/C21H16BrN5O2/c1-14-12-16(9-10-18(14)22)23-21(28)19(13-17-8-5-11-29-17)27-20(24-25-26-27)15-6-3-2-4-7-15/h2-13H,1H3,(H,23,28)/b19-13-
InChIKeyWJTDIWNSVNKOHZ-UYRXBGFRSA-N
XLogP4.64
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-chloro-3-fluorophenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 55796584
(Z)-N-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 18227034
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 18285613
(Z)-3-(furan-2-yl)-N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661286
methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
CID 24684522
3-(furan-2-yl)-N-(2-methylquinolin-8-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 72685071
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(E)-N-ethyl-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-(3,3,3-trifluoropropyl)prop-2-enamide
CID 134061444
(Z)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 24535310
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 55310805
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 24577262
(Z)-N-(4-acetylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 8712824

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide (CID 24661294) is (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide is Cc1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)ccc1Br.
What is the InChIKey of (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The InChIKey is WJTDIWNSVNKOHZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c1-14-12-16(9-10-18(14)22)23-21(28)19(13-17-8-5-11-29-17)27-20(24-25-26-27)15-6-3-2-4-7-15/h2-13H,1H3,(H,23,28)/b19-13-.
What are the key properties of (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide has a molecular weight of 450.30 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide is sourced from PubChem (CID 24661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).