propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C20H18FN3O2 — CID 53385866

IUPACpropan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(-c3ccccc3)c(F)c2)n1
InChIInChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/b11-10-
InChIKeyXEURSUSENNHSSK-KHPPLWFESA-N
MW351.38 g/mol
LogP4.17
Rot. Bonds5

About propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385866) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385866
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Namepropan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2ccc(-c3ccccc3)c(F)c2)n1
InChIInChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/b11-10-
InChIKeyXEURSUSENNHSSK-KHPPLWFESA-N
XLogP4.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385969
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl 3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997022
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996161
propan-2-yl 3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 77435838
propan-2-yl (E)-3-[3-[5-(propan-2-ylamino)-2-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 137354389
3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
CID 160979994
lithium;azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide;hydrochloride
CID 158794393
5-[3-isocyano-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157054078
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385866) is propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2ccc(-c3ccccc3)c(F)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is XEURSUSENNHSSK-KHPPLWFESA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/b11-10-.
What are the key properties of propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 351.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).