7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine

C21H21F2N7S — CID 123278834

IUPAC7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCn2nc(-c3cccs3)nc2C1
InChIInChI=1S/C21H21F2N7S/c1-14(17(10-29-13-24-12-25-29)16-5-4-15(22)9-18(16)23)28-6-7-30-20(11-28)26-21(27-30)19-3-2-8-31-19/h2-5,8-9,12-14,17H,6-7,10-11H2,1H3
InChIKeyMBYVSPYJSZCMND-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.56
Rot. Bonds6

About 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine

7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 123278834) has the molecular formula C21H21F2N7S and a molecular weight of 441.51 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID123278834
Molecular FormulaC21H21F2N7S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCn2nc(-c3cccs3)nc2C1
InChIInChI=1S/C21H21F2N7S/c1-14(17(10-29-13-24-12-25-29)16-5-4-15(22)9-18(16)23)28-6-7-30-20(11-28)26-21(27-30)19-3-2-8-31-19/h2-5,8-9,12-14,17H,6-7,10-11H2,1H3
InChIKeyMBYVSPYJSZCMND-UHFFFAOYSA-N
XLogP3.56
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine (CID 123278834) is 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine is CC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCn2nc(-c3cccs3)nc2C1.
What is the InChIKey of 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is MBYVSPYJSZCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7S/c1-14(17(10-29-13-24-12-25-29)16-5-4-15(22)9-18(16)23)28-6-7-30-20(11-28)26-21(27-30)19-3-2-8-31-19/h2-5,8-9,12-14,17H,6-7,10-11H2,1H3.
What are the key properties of 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine?
7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 441.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 123278834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).