2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine

C17H19F3N6OS — CID 58334001

IUPAC2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCC)nc2s1
InChIInChI=1S/C17H19F3N6OS/c1-3-5-10-8-11-13(21-16(27-4-2)22-14(11)28-10)25-6-7-26-12(9-25)23-24-15(26)17(18,19)20/h8H,3-7,9H2,1-2H3
InChIKeyVUMLPGBXLJGTOY-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.67
Rot. Bonds5

About 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine

2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (PubChem CID 58334001) has the molecular formula C17H19F3N6OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
PubChem CID58334001
Molecular FormulaC17H19F3N6OS
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCC)nc2s1
InChIInChI=1S/C17H19F3N6OS/c1-3-5-10-8-11-13(21-16(27-4-2)22-14(11)28-10)25-6-7-26-12(9-25)23-24-15(26)17(18,19)20/h8H,3-7,9H2,1-2H3
InChIKeyVUMLPGBXLJGTOY-UHFFFAOYSA-N
XLogP3.67
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (CID 58334001) is 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCC)nc2s1.
What is the InChIKey of 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The InChIKey is VUMLPGBXLJGTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6OS/c1-3-5-10-8-11-13(21-16(27-4-2)22-14(11)28-10)25-6-7-26-12(9-25)23-24-15(26)17(18,19)20/h8H,3-7,9H2,1-2H3.
What are the key properties of 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine has a molecular weight of 412.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 58334001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).