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

C16H17F3N6OS — CID 58333746

IUPAC[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(CO)nc2s1
InChIInChI=1S/C16H17F3N6OS/c1-2-3-9-6-10-13(20-11(8-26)21-14(10)27-9)24-4-5-25-12(7-24)22-23-15(25)16(17,18)19/h6,26H,2-5,7-8H2,1H3
InChIKeyMLVWMWPFPKMZJS-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.77
Rot. Bonds4

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

[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol (PubChem CID 58333746) has the molecular formula C16H17F3N6OS and a molecular weight of 398.41 g/mol. Its IUPAC name is [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol
PubChem CID58333746
Molecular FormulaC16H17F3N6OS
Molecular Weight398.41 g/mol
Exact Mass398.11
IUPAC Name[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(CO)nc2s1
InChIInChI=1S/C16H17F3N6OS/c1-2-3-9-6-10-13(20-11(8-26)21-14(10)27-9)24-4-5-25-12(7-24)22-23-15(25)16(17,18)19/h6,26H,2-5,7-8H2,1H3
InChIKeyMLVWMWPFPKMZJS-UHFFFAOYSA-N
XLogP2.77
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol?
The IUPAC name of [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol (CID 58333746) is [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol.
What is the SMILES notation for [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol?
The canonical SMILES for [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(CO)nc2s1.
What is the InChIKey of [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol?
The InChIKey is MLVWMWPFPKMZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6OS/c1-2-3-9-6-10-13(20-11(8-26)21-14(10)27-9)24-4-5-25-12(7-24)22-23-15(25)16(17,18)19/h6,26H,2-5,7-8H2,1H3.
What are the key properties of [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol?
[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol has a molecular weight of 398.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]methanol is sourced from PubChem (CID 58333746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).