ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate

C19H14F3N5O2 — CID 2816172

IUPACethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C19H14F3N5O2/c1-2-29-18(28)15-17-24-16(13-8-3-4-9-14(13)27(17)26-25-15)23-12-7-5-6-11(10-12)19(20,21)22/h3-10H,2H2,1H3,(H,23,24)
InChIKeyJOVPEBCFFQKLRY-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.22
Rot. Bonds4

About ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816172) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816172
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Nameethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C19H14F3N5O2/c1-2-29-18(28)15-17-24-16(13-8-3-4-9-14(13)27(17)26-25-15)23-12-7-5-6-11(10-12)19(20,21)22/h3-10H,2H2,1H3,(H,23,24)
InChIKeyJOVPEBCFFQKLRY-UHFFFAOYSA-N
XLogP4.22
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816172) is ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1ccccc12.
What is the InChIKey of ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is JOVPEBCFFQKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-2-29-18(28)15-17-24-16(13-8-3-4-9-14(13)27(17)26-25-15)23-12-7-5-6-11(10-12)19(20,21)22/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 401.35 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(trifluoromethyl)anilino]triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).