4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid

C14H20F3N7O2 — CID 167815706

IUPAC4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(CCc2nc(-c3ncn[nH]3)n[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N7.C2HF3O2/c1-9-2-5-19(6-3-9)7-4-10-15-12(18-16-10)11-13-8-14-17-11;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3,(H,13,14,17)(H,15,16,18);(H,6,7)
InChIKeySITKYPZLKNRIQV-UHFFFAOYSA-N
MW375.36 g/mol
LogP1.50
Rot. Bonds4

About 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid

4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 167815706) has the molecular formula C14H20F3N7O2 and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID167815706
Molecular FormulaC14H20F3N7O2
Molecular Weight375.36 g/mol
Exact Mass375.16
IUPAC Name4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC1CCN(CCc2nc(-c3ncn[nH]3)n[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N7.C2HF3O2/c1-9-2-5-19(6-3-9)7-4-10-15-12(18-16-10)11-13-8-14-17-11;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3,(H,13,14,17)(H,15,16,18);(H,6,7)
InChIKeySITKYPZLKNRIQV-UHFFFAOYSA-N
XLogP1.50
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155938775
4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine
CID 167815707

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid (CID 167815706) is 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid is CC1CCN(CCc2nc(-c3ncn[nH]3)n[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is SITKYPZLKNRIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7.C2HF3O2/c1-9-2-5-19(6-3-9)7-4-10-15-12(18-16-10)11-13-8-14-17-11;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3,(H,13,14,17)(H,15,16,18);(H,6,7).
What are the key properties of 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid?
4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 375.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167815706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).