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

C21H15F3N4OS — CID 11575525

IUPAC(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C21H15F3N4OS/c1-12-9-11-30-18(12)7-6-17(29)19-13(2)28(27-26-19)16-8-10-25-20-14(16)4-3-5-15(20)21(22,23)24/h3-11H,1-2H3/b7-6+
InChIKeyPQOJQEQOQQRQGD-VOTSOKGWSA-N
MW428.44 g/mol
LogP5.41
Rot. Bonds4

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

(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11575525) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
PubChem CID11575525
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C
InChIInChI=1S/C21H15F3N4OS/c1-12-9-11-30-18(12)7-6-17(29)19-13(2)28(27-26-19)16-8-10-25-20-14(16)4-3-5-15(20)21(22,23)24/h3-11H,1-2H3/b7-6+
InChIKeyPQOJQEQOQQRQGD-VOTSOKGWSA-N
XLogP5.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
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-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11575525) is (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1nnn(-c2ccnc3c(C(F)(F)F)cccc23)c1C.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is PQOJQEQOQQRQGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c1-12-9-11-30-18(12)7-6-17(29)19-13(2)28(27-26-19)16-8-10-25-20-14(16)4-3-5-15(20)21(22,23)24/h3-11H,1-2H3/b7-6+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 428.44 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11575525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).