[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C16H21F3N8O3 — CID 154888462

IUPAC[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCC(n2cc(CNC(N)=O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N8O.C2HF3O2/c1-10-13(17-5-4-16-10)21-6-2-12(3-7-21)22-9-11(19-20-22)8-18-14(15)23;3-2(4,5)1(6)7/h4-5,9,12H,2-3,6-8H2,1H3,(H3,15,18,23);(H,6,7)
InChIKeyNDNJVUWVQRZQFZ-UHFFFAOYSA-N
MW430.39 g/mol
LogP1.02
Rot. Bonds4

About [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154888462) has the molecular formula C16H21F3N8O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154888462
Molecular FormulaC16H21F3N8O3
Molecular Weight430.39 g/mol
Exact Mass430.17
IUPAC Name[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1nccnc1N1CCC(n2cc(CNC(N)=O)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N8O.C2HF3O2/c1-10-13(17-5-4-16-10)21-6-2-12(3-7-21)22-9-11(19-20-22)8-18-14(15)23;3-2(4,5)1(6)7/h4-5,9,12H,2-3,6-8H2,1H3,(H3,15,18,23);(H,6,7)
InChIKeyNDNJVUWVQRZQFZ-UHFFFAOYSA-N
XLogP1.02
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one
CID 134503452
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-Pyrazin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154890115
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
4-[[1-(1-Pyrazin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154891282
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-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154924581
N-({1-[1-(3-methyl-2-pyrazinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea trifluoroacetate
CID 28133479

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154888462) is [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is Cc1nccnc1N1CCC(n2cc(CNC(N)=O)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is NDNJVUWVQRZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O.C2HF3O2/c1-10-13(17-5-4-16-10)21-6-2-12(3-7-21)22-9-11(19-20-22)8-18-14(15)23;3-2(4,5)1(6)7/h4-5,9,12H,2-3,6-8H2,1H3,(H3,15,18,23);(H,6,7).
What are the key properties of [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 430.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).