N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid

C16H21F3N4O2S — CID 126769817

IUPACN-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(C)c2nnc3n2CCCC3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4S.C2HF3O2/c1-10-6-7-12(19-10)9-15-11(2)14-17-16-13-5-3-4-8-18(13)14;3-2(4,5)1(6)7/h6-7,11,15H,3-5,8-9H2,1-2H3;(H,6,7)
InChIKeySHGGSKHTSKEKJA-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.47
Rot. Bonds4

About N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 126769817) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID126769817
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(C)c2nnc3n2CCCC3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4S.C2HF3O2/c1-10-6-7-12(19-10)9-15-11(2)14-17-16-13-5-3-4-8-18(13)14;3-2(4,5)1(6)7/h6-7,11,15H,3-5,8-9H2,1-2H3;(H,6,7)
InChIKeySHGGSKHTSKEKJA-UHFFFAOYSA-N
XLogP3.47
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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-(5-methylthiophen-2-yl)-N-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929240
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
N-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]acetamide
CID 97405767
5-(2-Thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3654659
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
2-thiophen-2-yl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 64577596
1-(5-methylthiophen-2-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929255
1-(5-methylthiophen-2-yl)-N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97071609
1-(5-methylthiophen-2-yl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97071610
1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97071611
1-(5-methylthiophen-2-yl)-N-[[(8R)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 97071612

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 126769817) is N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(C)c2nnc3n2CCCC3)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SHGGSKHTSKEKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S.C2HF3O2/c1-10-6-7-12(19-10)9-15-11(2)14-17-16-13-5-3-4-8-18(13)14;3-2(4,5)1(6)7/h6-7,11,15H,3-5,8-9H2,1-2H3;(H,6,7).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 390.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126769817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).