5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole

C14H19F2N7S — CID 162353793

IUPAC5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(-c2nnc3n2CCNC3CCN2CCC(F)(F)C2)n1
InChIInChI=1S/C14H19F2N7S/c1-9-18-13(24-21-9)12-20-19-11-10(17-4-7-23(11)12)2-5-22-6-3-14(15,16)8-22/h10,17H,2-8H2,1H3
InChIKeyYLSJJWMTJLKRHT-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.48
Rot. Bonds4

About 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole

5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 162353793) has the molecular formula C14H19F2N7S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID162353793
Molecular FormulaC14H19F2N7S
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(-c2nnc3n2CCNC3CCN2CCC(F)(F)C2)n1
InChIInChI=1S/C14H19F2N7S/c1-9-18-13(24-21-9)12-20-19-11-10(17-4-7-23(11)12)2-5-22-6-3-14(15,16)8-22/h10,17H,2-8H2,1H3
InChIKeyYLSJJWMTJLKRHT-UHFFFAOYSA-N
XLogP1.48
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole (CID 162353793) is 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(-c2nnc3n2CCNC3CCN2CCC(F)(F)C2)n1.
What is the InChIKey of 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is YLSJJWMTJLKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N7S/c1-9-18-13(24-21-9)12-20-19-11-10(17-4-7-23(11)12)2-5-22-6-3-14(15,16)8-22/h10,17H,2-8H2,1H3.
What are the key properties of 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole?
5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 355.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 162353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).