propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate

C14H14FN3O2 — CID 66997128

IUPACpropan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cc1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C14H14FN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18)
InChIKeyIACZPIXBMXRWEL-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.58
Rot. Bonds4

About propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate

propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (PubChem CID 66997128) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
PubChem CID66997128
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Namepropan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cc1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C14H14FN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18)
InChIKeyIACZPIXBMXRWEL-UHFFFAOYSA-N
XLogP2.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-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

ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
propan-2-yl (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503692
propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503719
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503803
ethyl 5-phenyl-4H-1,2,4-triazole-3-carboxylate
CID 4571419
ethyl 2-{5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}acetate
CID 5304741
3-Ethoxy-5-(4-fluorophenyl)-1H-1,2,4-triazole
CID 13683947
ethyl 2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 46398022
(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
CID 58503815
(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride
CID 58503915
1H-1,2,4-Triazole-5-carboxylic acid, 3-(2-fluorophenyl)-, ethyl ester
CID 63381773
1H-1,2,4-Triazole-5-carboxylic acid, 3-(4-fluorophenyl)-, ethyl ester
CID 63381779

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate (CID 66997128) is propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is CC(C)OC(=O)C=Cc1nc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
The InChIKey is IACZPIXBMXRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9(2)20-13(19)7-6-12-16-14(18-17-12)10-4-3-5-11(15)8-10/h3-9H,1-2H3,(H,16,17,18).
What are the key properties of propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate?
propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate has a molecular weight of 275.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate is sourced from PubChem (CID 66997128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).