[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C19H15F3N4O2 — CID 18277048

IUPAC[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2/c1-13-23-24-25-26(13)17(11-14-6-3-2-4-7-14)18(27)28-12-15-8-5-9-16(10-15)19(20,21)22/h2-11H,12H2,1H3/b17-11-
InChIKeyCWFPGHHZDGKGBX-BOPFTXTBSA-N
MW388.35 g/mol
LogP3.74
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 18277048) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID18277048
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2/c1-13-23-24-25-26(13)17(11-14-6-3-2-4-7-14)18(27)28-12-15-8-5-9-16(10-15)19(20,21)22/h2-11H,12H2,1H3/b17-11-
InChIKeyCWFPGHHZDGKGBX-BOPFTXTBSA-N
XLogP3.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
CID 6533691
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
(2-phenoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556835
(4-aminoquinazolin-2-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31223042
(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 167807303
(7-hydroxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 9118562
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
2-(4-chlorophenoxy)ethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6526656
(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7363983

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 18277048) is [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is CWFPGHHZDGKGBX-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-13-23-24-25-26(13)17(11-14-6-3-2-4-7-14)18(27)28-12-15-8-5-9-16(10-15)19(20,21)22/h2-11H,12H2,1H3/b17-11-.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 388.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 18277048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).