(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide

C18H12F6N6O — CID 170270760

IUPAC(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C18H12F6N6O/c1-9-2-3-10(6-26-9)12(15(25)31)7-30-8-27-16(29-30)11-4-13(17(19,20)21)28-14(5-11)18(22,23)24/h2-8H,1H3,(H2,25,31)/b12-7+
InChIKeyINZFQSVYVJLBJR-KPKJPENVSA-N
MW442.32 g/mol
LogP3.56
Rot. Bonds4

About (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide

(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 170270760) has the molecular formula C18H12F6N6O and a molecular weight of 442.32 g/mol. Its IUPAC name is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
PubChem CID170270760
Molecular FormulaC18H12F6N6O
Molecular Weight442.32 g/mol
Exact Mass442.10
IUPAC Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C18H12F6N6O/c1-9-2-3-10(6-26-9)12(15(25)31)7-30-8-27-16(29-30)11-4-13(17(19,20)21)28-14(5-11)18(22,23)24/h2-8H,1H3,(H2,25,31)/b12-7+
InChIKeyINZFQSVYVJLBJR-KPKJPENVSA-N
XLogP3.56
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide (CID 170270760) is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide is Cc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)nc(C(F)(F)F)c3)n2)C(N)=O)cn1.
What is the InChIKey of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is INZFQSVYVJLBJR-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12F6N6O/c1-9-2-3-10(6-26-9)12(15(25)31)7-30-8-27-16(29-30)11-4-13(17(19,20)21)28-14(5-11)18(22,23)24/h2-8H,1H3,(H2,25,31)/b12-7+.
What are the key properties of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 442.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(6-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 170270760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).