ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate

C19H15FN4O2S — CID 2816380

IUPACethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C19H15FN4O2S/c1-2-26-19(25)16-17-21-18(27-11-12-7-9-13(20)10-8-12)14-5-3-4-6-15(14)24(17)23-22-16/h3-10H,2,11H2,1H3
InChIKeyZRAYLMOPWRINBY-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.89
Rot. Bonds5

About ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816380) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816380
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Nameethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(SCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C19H15FN4O2S/c1-2-26-19(25)16-17-21-18(27-11-12-7-9-13(20)10-8-12)14-5-3-4-6-15(14)24(17)23-22-16/h3-10H,2,11H2,1H3
InChIKeyZRAYLMOPWRINBY-UHFFFAOYSA-N
XLogP3.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2816166
CID 2816166
CID 2816171
CID 2816171
CID 2816379
CID 2816379
CID 6976275
CID 6976275
CID 2816169
CID 2816169
CID 2816167
CID 2816167
CID 2816168
CID 2816168
CID 2816172
CID 2816172
CID 2816377
CID 2816377
CID 2816170
CID 2816170
CID 2816435
CID 2816435
CID 2727402
CID 2727402

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816380) is ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(SCc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is ZRAYLMOPWRINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-2-26-19(25)16-17-21-18(27-11-12-7-9-13(20)10-8-12)14-5-3-4-6-15(14)24(17)23-22-16/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylsulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).