(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C18H13F4N5O — CID 130346756

IUPAC(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F4N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)11-2-3-15(19)24-7-11/h2-9H,1H3,(H2,23,28)/b14-8-
InChIKeyAGCAEDQABXMXFX-ZSOIEALJSA-N
MW391.33 g/mol
LogP3.29
Rot. Bonds4

About (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 130346756) has the molecular formula C18H13F4N5O and a molecular weight of 391.33 g/mol. Its IUPAC name is (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID130346756
Molecular FormulaC18H13F4N5O
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F4N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)11-2-3-15(19)24-7-11/h2-9H,1H3,(H2,23,28)/b14-8-
InChIKeyAGCAEDQABXMXFX-ZSOIEALJSA-N
XLogP3.29
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide 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

(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
propan-2-yl (Z)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367864
propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158499219
(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 121367859
3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 149169675
3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
CID 148990164
(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(5-cyano-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 162241912
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 163322276
(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367872
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367827
(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 174074268

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 130346756) is (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is AGCAEDQABXMXFX-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13F4N5O/c1-10-4-12(6-13(5-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)11-2-3-15(19)24-7-11/h2-9H,1H3,(H2,23,28)/b14-8-.
What are the key properties of (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 391.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 130346756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).