(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C22H14F3N5O3 — CID 11626621

IUPAC(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14F3N5O3/c1-13-20(19(31)10-7-14-5-8-15(9-6-14)30(32)33)27-28-29(13)18-11-12-26-21-16(18)3-2-4-17(21)22(23,24)25/h2-12H,1H3/b10-7+
InChIKeyTVWHWYJVOODIDV-JXMROGBWSA-N
MW453.38 g/mol
LogP4.95
Rot. Bonds5

About (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 11626621) has the molecular formula C22H14F3N5O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID11626621
Molecular FormulaC22H14F3N5O3
Molecular Weight453.38 g/mol
Exact Mass453.10
IUPAC Name(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H14F3N5O3/c1-13-20(19(31)10-7-14-5-8-15(9-6-14)30(32)33)27-28-29(13)18-11-12-26-21-16(18)3-2-4-17(21)22(23,24)25/h2-12H,1H3/b10-7+
InChIKeyTVWHWYJVOODIDV-JXMROGBWSA-N
XLogP4.95
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 11626621) is (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nnn1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is TVWHWYJVOODIDV-JXMROGBWSA-N. The full InChI is InChI=1S/C22H14F3N5O3/c1-13-20(19(31)10-7-14-5-8-15(9-6-14)30(32)33)27-28-29(13)18-11-12-26-21-16(18)3-2-4-17(21)22(23,24)25/h2-12H,1H3/b10-7+.
What are the key properties of (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 453.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 11626621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).