N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

C11H18F3N5 — CID 102800134

IUPACN-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(CC(F)(F)F)n2)CC1
InChIInChI=1S/C11H18F3N5/c1-15-7-8-2-4-19(5-3-8)10-16-9(17-18-10)6-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17,18)
InChIKeyDOAVVBAPPPGIBM-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.35
Rot. Bonds4

About N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800134) has the molecular formula C11H18F3N5 and a molecular weight of 277.29 g/mol. Its IUPAC name is N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800134
Molecular FormulaC11H18F3N5
Molecular Weight277.29 g/mol
Exact Mass277.15
IUPAC NameN-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(CC(F)(F)F)n2)CC1
InChIInChI=1S/C11H18F3N5/c1-15-7-8-2-4-19(5-3-8)10-16-9(17-18-10)6-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17,18)
InChIKeyDOAVVBAPPPGIBM-UHFFFAOYSA-N
XLogP1.35
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800134) is N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is CNCC1CCN(c2n[nH]c(CC(F)(F)F)n2)CC1.
What is the InChIKey of N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is DOAVVBAPPPGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5/c1-15-7-8-2-4-19(5-3-8)10-16-9(17-18-10)6-11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17,18).
What are the key properties of N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 277.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).