5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C15H19F3N4O2S — CID 154884699

IUPAC5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCCN2CCc3sccc3C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4S.C2HF3O2/c1-10-14-13(16-15-10)3-2-6-17-7-4-12-11(9-17)5-8-18-12;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16);(H,6,7)
InChIKeyMGJNHQPHGGUNLQ-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.80
Rot. Bonds4

About 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid

5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 154884699) has the molecular formula C15H19F3N4O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154884699
Molecular FormulaC15H19F3N4O2S
Molecular Weight376.40 g/mol
Exact Mass376.12
IUPAC Name5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCCN2CCc3sccc3C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4S.C2HF3O2/c1-10-14-13(16-15-10)3-2-6-17-7-4-12-11(9-17)5-8-18-12;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16);(H,6,7)
InChIKeyMGJNHQPHGGUNLQ-UHFFFAOYSA-N
XLogP2.80
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(3-methyl-2-thienyl)methyl]-4-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192266
4-(5-methyl-4H-1,2,4-triazol-3-yl)-1-(2-thienylmethyl)piperidine
CID 53192270
4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 53192315
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
5-[[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 129905041
1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165295
(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165297
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 25998441
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
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 133801456
(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845800
(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155849723

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 154884699) is 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1nc(CCCN2CCc3sccc3C2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is MGJNHQPHGGUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S.C2HF3O2/c1-10-14-13(16-15-10)3-2-6-17-7-4-12-11(9-17)5-8-18-12;3-2(4,5)1(6)7/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16);(H,6,7).
What are the key properties of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 376.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).