ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate

C22H17ClF3N5O2S — CID 3392207

IUPACethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2nc(Sc3ncc(C(F)(F)F)cc3Cl)nn12
InChIInChI=1S/C22H17ClF3N5O2S/c1-2-33-19(32)15(10-13-6-4-3-5-7-13)17-8-9-27-20-29-21(30-31(17)20)34-18-16(23)11-14(12-28-18)22(24,25)26/h3-9,11-12,15H,2,10H2,1H3
InChIKeyVAIVBXKXYGTSQK-UHFFFAOYSA-N
MW507.93 g/mol
LogP5.23
Rot. Bonds7

About ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate

ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (PubChem CID 3392207) has the molecular formula C22H17ClF3N5O2S and a molecular weight of 507.93 g/mol. Its IUPAC name is ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
PubChem CID3392207
Molecular FormulaC22H17ClF3N5O2S
Molecular Weight507.93 g/mol
Exact Mass507.07
IUPAC Nameethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2nc(Sc3ncc(C(F)(F)F)cc3Cl)nn12
InChIInChI=1S/C22H17ClF3N5O2S/c1-2-33-19(32)15(10-13-6-4-3-5-7-13)17-8-9-27-20-29-21(30-31(17)20)34-18-16(23)11-14(12-28-18)22(24,25)26/h3-9,11-12,15H,2,10H2,1H3
InChIKeyVAIVBXKXYGTSQK-UHFFFAOYSA-N
XLogP5.23
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (CID 3392207) is ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1ccnc2nc(Sc3ncc(C(F)(F)F)cc3Cl)nn12.
What is the InChIKey of ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The InChIKey is VAIVBXKXYGTSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S/c1-2-33-19(32)15(10-13-6-4-3-5-7-13)17-8-9-27-20-29-21(30-31(17)20)34-18-16(23)11-14(12-28-18)22(24,25)26/h3-9,11-12,15H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate has a molecular weight of 507.93 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is sourced from PubChem (CID 3392207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).