3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid

C18H13F3N4O2 — CID 148990164

IUPAC3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
SMILESCc1cc(-c2ncn(C=C(C(=O)O)c3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N4O2/c1-11-5-13(7-14(6-11)18(19,20)21)16-23-10-25(24-16)9-15(17(26)27)12-3-2-4-22-8-12/h2-10H,1H3,(H,26,27)
InChIKeyPXNXJUDOLYNLTC-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.75
Rot. Bonds4

About 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid

3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid (PubChem CID 148990164) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
PubChem CID148990164
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
SMILESCc1cc(-c2ncn(C=C(C(=O)O)c3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N4O2/c1-11-5-13(7-14(6-11)18(19,20)21)16-23-10-25(24-16)9-15(17(26)27)12-3-2-4-22-8-12/h2-10H,1H3,(H,26,27)
InChIKeyPXNXJUDOLYNLTC-UHFFFAOYSA-N
XLogP3.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367827
(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 (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367933
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
(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
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
CID 86581096
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
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
CID 118281110
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 86581373

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid?
The IUPAC name of 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid (CID 148990164) is 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid?
The canonical SMILES for 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid is Cc1cc(-c2ncn(C=C(C(=O)O)c3cccnc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid?
The InChIKey is PXNXJUDOLYNLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-11-5-13(7-14(6-11)18(19,20)21)16-23-10-25(24-16)9-15(17(26)27)12-3-2-4-22-8-12/h2-10H,1H3,(H,26,27).
What are the key properties of 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid?
3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid has a molecular weight of 374.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 148990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).