N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C15H18F3N5O3S — CID 118742665

IUPACN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5OS.C2HF3O2/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11;3-2(4,5)1(6)7/h2-3,6H,4-5,7-9H2,1H3,(H,14,19);(H,6,7)
InChIKeyMMBOJBWDMHONAT-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.62
Rot. Bonds4

About N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118742665) has the molecular formula C15H18F3N5O3S and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118742665
Molecular FormulaC15H18F3N5O3S
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC NameN-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5OS.C2HF3O2/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11;3-2(4,5)1(6)7/h2-3,6H,4-5,7-9H2,1H3,(H,14,19);(H,6,7)
InChIKeyMMBOJBWDMHONAT-UHFFFAOYSA-N
XLogP1.62
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10167299, Example 2
CID 118219301
N-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 53614289
N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 53623444
1-thiophen-2-yl-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71873032
1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929254
N-methyl-2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 72141083
2-cyano-N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
CID 97381586
1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea
CID 97381589
N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
CID 97405767
N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2-thienyl)acetamide
CID 47228564
N-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}methyl)thiophene-2-carboxamide
CID 71836698
3-methyl-N-((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)thiophene-2-carboxamide
CID 119104858

Frequently Asked Questions

What is the IUPAC name of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 118742665) is N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MMBOJBWDMHONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS.C2HF3O2/c1-10(19)14-7-12-15-16-13-9-17(4-5-18(12)13)8-11-3-2-6-20-11;3-2(4,5)1(6)7/h2-3,6H,4-5,7-9H2,1H3,(H,14,19);(H,6,7).
What are the key properties of N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 405.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).