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

C19H23F3N6OS — CID 58333799

IUPAC2-butoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCCOc1nc(N2CCn3c(nnc3C(F)(F)F)C2)c2cc(CCC)sc2n1
InChIInChI=1S/C19H23F3N6OS/c1-3-5-9-29-18-23-15(13-10-12(6-4-2)30-16(13)24-18)27-7-8-28-14(11-27)25-26-17(28)19(20,21)22/h10H,3-9,11H2,1-2H3
InChIKeyGHFMFKQQQPGGEK-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.45
Rot. Bonds7

About 2-butoxy-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-butoxy-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 58333799) has the molecular formula C19H23F3N6OS and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-butoxy-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-butoxy-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 CID58333799
Molecular FormulaC19H23F3N6OS
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name2-butoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCCOc1nc(N2CCn3c(nnc3C(F)(F)F)C2)c2cc(CCC)sc2n1
InChIInChI=1S/C19H23F3N6OS/c1-3-5-9-29-18-23-15(13-10-12(6-4-2)30-16(13)24-18)27-7-8-28-14(11-27)25-26-17(28)19(20,21)22/h10H,3-9,11H2,1-2H3
InChIKeyGHFMFKQQQPGGEK-UHFFFAOYSA-N
XLogP4.45
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-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-butoxy-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 58333799) is 2-butoxy-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-butoxy-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-butoxy-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 CCCCOc1nc(N2CCn3c(nnc3C(F)(F)F)C2)c2cc(CCC)sc2n1.
What is the InChIKey of 2-butoxy-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 GHFMFKQQQPGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6OS/c1-3-5-9-29-18-23-15(13-10-12(6-4-2)30-16(13)24-18)27-7-8-28-14(11-27)25-26-17(28)19(20,21)22/h10H,3-9,11H2,1-2H3.
What are the key properties of 2-butoxy-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-butoxy-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 440.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-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 58333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).