(E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C18H13ClF3N5O — CID 130346752

IUPAC(E)-2-(2-chloro-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)c3cccnc3Cl)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N5O/c1-10-5-11(7-12(6-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)13-3-2-4-24-15(13)19/h2-9H,1H3,(H2,23,28)/b14-8+
InChIKeyBDCROODEVLGVFN-RIYZIHGNSA-N
MW407.78 g/mol
LogP3.80
Rot. Bonds4

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

(E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 130346752) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID130346752
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name(E)-2-(2-chloro-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)c3cccnc3Cl)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N5O/c1-10-5-11(7-12(6-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)13-3-2-4-24-15(13)19/h2-9H,1H3,(H2,23,28)/b14-8+
InChIKeyBDCROODEVLGVFN-RIYZIHGNSA-N
XLogP3.80
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 130346752) is (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-2-(2-chloro-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)c3cccnc3Cl)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is BDCROODEVLGVFN-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-10-5-11(7-12(6-10)18(20,21)22)17-25-9-27(26-17)8-14(16(23)28)13-3-2-4-24-15(13)19/h2-9H,1H3,(H2,23,28)/b14-8+.
What are the key properties of (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 407.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chloro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 130346752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).