(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide

C20H14F6N6O — CID 156875085

IUPAC(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide
SMILESNC(=O)/C(=C/N1CN=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H14F6N6O/c21-19(22,23)13-3-12(4-14(6-13)20(24,25)26)18-28-9-32(31-18)8-15(17(27)33)10-1-2-11-7-29-30-16(11)5-10/h1-8H,9H2,(H2,27,33)(H,28,31)(H,29,30)/b15-8+
InChIKeyKTWYPJYVVGCQSU-OVCLIPMQSA-N
MW468.36 g/mol
LogP3.65
Rot. Bonds4

About (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide

(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide (PubChem CID 156875085) has the molecular formula C20H14F6N6O and a molecular weight of 468.36 g/mol. Its IUPAC name is (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide
PubChem CID156875085
Molecular FormulaC20H14F6N6O
Molecular Weight468.36 g/mol
Exact Mass468.11
IUPAC Name(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide
SMILESNC(=O)/C(=C/N1CN=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)c1ccc2cn[nH]c2c1
InChIInChI=1S/C20H14F6N6O/c21-19(22,23)13-3-12(4-14(6-13)20(24,25)26)18-28-9-32(31-18)8-15(17(27)33)10-1-2-11-7-29-30-16(11)5-10/h1-8H,9H2,(H2,27,33)(H,28,31)(H,29,30)/b15-8+
InChIKeyKTWYPJYVVGCQSU-OVCLIPMQSA-N
XLogP3.65
TPSA99.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide (CID 156875085) is (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide is NC(=O)/C(=C/N1CN=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)c1ccc2cn[nH]c2c1.
What is the InChIKey of (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide?
The InChIKey is KTWYPJYVVGCQSU-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H14F6N6O/c21-19(22,23)13-3-12(4-14(6-13)20(24,25)26)18-28-9-32(31-18)8-15(17(27)33)10-1-2-11-7-29-30-16(11)5-10/h1-8H,9H2,(H2,27,33)(H,28,31)(H,29,30)/b15-8+.
What are the key properties of (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide?
(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide has a molecular weight of 468.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-2-yl]-2-(1H-indazol-6-yl)prop-2-enamide is sourced from PubChem (CID 156875085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).