(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C17H11F6N7O — CID 86581374

IUPAC(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1
InChIInChI=1S/C17H11F6N7O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)14-28-7-30(29-14)6-12(13(24)31)9-4-26-15(25)27-5-9/h1-7H,(H2,24,31)(H2,25,26,27)/b12-6+
InChIKeyVXHANZPODLKINF-WUXMJOGZSA-N
MW443.31 g/mol
LogP2.84
Rot. Bonds4

About (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 86581374) has the molecular formula C17H11F6N7O and a molecular weight of 443.31 g/mol. Its IUPAC name is (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID86581374
Molecular FormulaC17H11F6N7O
Molecular Weight443.31 g/mol
Exact Mass443.09
IUPAC Name(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1
InChIInChI=1S/C17H11F6N7O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)14-28-7-30(29-14)6-12(13(24)31)9-4-26-15(25)27-5-9/h1-7H,(H2,24,31)(H2,25,26,27)/b12-6+
InChIKeyVXHANZPODLKINF-WUXMJOGZSA-N
XLogP2.84
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 86581374) is (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cnc(N)nc1.
What is the InChIKey of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is VXHANZPODLKINF-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H11F6N7O/c18-16(19,20)10-1-8(2-11(3-10)17(21,22)23)14-28-7-30(29-14)6-12(13(24)31)9-4-26-15(25)27-5-9/h1-7H,(H2,24,31)(H2,25,26,27)/b12-6+.
What are the key properties of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 443.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 86581374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).