1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid

C18H21F3N6O2S — CID 154889188

IUPAC1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-12-8-14(18-17-12)9-21-5-2-15(3-6-21)22-10-16(19-20-22)13-4-7-23-11-13;3-2(4,5)1(6)7/h4,7-8,10-11,15H,2-3,5-6,9H2,1H3,(H,17,18);(H,6,7)
InChIKeyWWBZENIIPOWOQI-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.51
Rot. Bonds4

About 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid

1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154889188) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID154889188
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-12-8-14(18-17-12)9-21-5-2-15(3-6-21)22-10-16(19-20-22)13-4-7-23-11-13;3-2(4,5)1(6)7/h4,7-8,10-11,15H,2-3,5-6,9H2,1H3,(H,17,18);(H,6,7)
InChIKeyWWBZENIIPOWOQI-UHFFFAOYSA-N
XLogP3.51
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (CID 154889188) is 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is WWBZENIIPOWOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S.C2HF3O2/c1-12-8-14(18-17-12)9-21-5-2-15(3-6-21)22-10-16(19-20-22)13-4-7-23-11-13;3-2(4,5)1(6)7/h4,7-8,10-11,15H,2-3,5-6,9H2,1H3,(H,17,18);(H,6,7).
What are the key properties of 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 442.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).