6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

C18H21F3N6O3S — CID 118743305

IUPAC6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOCC1Cn2nnc(-c3cnn(C)c3)c2CN1Cc1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6OS.C2HF3O2/c1-20-7-13(5-17-20)16-15-9-21(6-12-3-4-24-11-12)14(10-23-2)8-22(15)19-18-16;3-2(4,5)1(6)7/h3-5,7,11,14H,6,8-10H2,1-2H3;(H,6,7)
InChIKeyKLTHXIMMSURCJS-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.40
Rot. Bonds5

About 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid

6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 118743305) has the molecular formula C18H21F3N6O3S and a molecular weight of 458.47 g/mol. Its IUPAC name is 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID118743305
Molecular FormulaC18H21F3N6O3S
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC Name6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCOCC1Cn2nnc(-c3cnn(C)c3)c2CN1Cc1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6OS.C2HF3O2/c1-20-7-13(5-17-20)16-15-9-21(6-12-3-4-24-11-12)14(10-23-2)8-22(15)19-18-16;3-2(4,5)1(6)7/h3-5,7,11,14H,6,8-10H2,1-2H3;(H,6,7)
InChIKeyKLTHXIMMSURCJS-UHFFFAOYSA-N
XLogP2.40
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022511
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 118743306
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 118743310
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 118744076
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743309
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744075
4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745006
4-(ethoxymethyl)-2-methyl-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745178
1-(cyclopropylmethyl)-7-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746349
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154889188
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154891114
1-[(1-Ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154924646

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid (CID 118743305) is 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is COCC1Cn2nnc(-c3cnn(C)c3)c2CN1Cc1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is KLTHXIMMSURCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS.C2HF3O2/c1-20-7-13(5-17-20)16-15-9-21(6-12-3-4-24-11-12)14(10-23-2)8-22(15)19-18-16;3-2(4,5)1(6)7/h3-5,7,11,14H,6,8-10H2,1-2H3;(H,6,7).
What are the key properties of 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid?
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 458.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).