[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C16H21F3N8O3 — CID 154890115

IUPAC[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N8O.C2HF3O2/c15-14(23)18-7-12-10-22(20-19-12)9-11-1-5-21(6-2-11)13-8-16-3-4-17-13;3-2(4,5)1(6)7/h3-4,8,10-11H,1-2,5-7,9H2,(H3,15,18,23);(H,6,7)
InChIKeyQHWOZLIDFOBQCH-UHFFFAOYSA-N
MW430.39 g/mol
LogP0.79
Rot. Bonds5

About [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154890115) has the molecular formula C16H21F3N8O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154890115
Molecular FormulaC16H21F3N8O3
Molecular Weight430.39 g/mol
Exact Mass430.17
IUPAC Name[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(CC2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N8O.C2HF3O2/c15-14(23)18-7-12-10-22(20-19-12)9-11-1-5-21(6-2-11)13-8-16-3-4-17-13;3-2(4,5)1(6)7/h3-4,8,10-11H,1-2,5-7,9H2,(H3,15,18,23);(H,6,7)
InChIKeyQHWOZLIDFOBQCH-UHFFFAOYSA-N
XLogP0.79
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[[1-[(1-Pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885750
4-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885794
3-[4-[[4-(Methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 154886208
1-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887289
[1-[1-(3-Methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888462
1-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890319
2-[4-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154890440
1-[[1-[(1-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
CID 154891680
4-[[1-[[1-(3-Methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
CID 30956850
N-({1-[1-(3-methyl-2-pyrazinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea trifluoroacetate
CID 28133479
N-[(1-{[1-(2-pyrazinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
CID 28784640
4-[[1-[[(3R)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
CID 30921455

Frequently Asked Questions

What is the IUPAC name of [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154890115) is [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is NC(=O)NCc1cn(CC2CCN(c3cnccn3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is QHWOZLIDFOBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O.C2HF3O2/c15-14(23)18-7-12-10-22(20-19-12)9-11-1-5-21(6-2-11)13-8-16-3-4-17-13;3-2(4,5)1(6)7/h3-4,8,10-11H,1-2,5-7,9H2,(H3,15,18,23);(H,6,7).
What are the key properties of [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 430.39 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).