(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine

C14H21F3N8 — CID 129492386

IUPAC(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
SMILESCC(C)c1n[nH]c([C@@H]2CCCCN2Cc2nnnn2CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N8/c1-9(2)12-18-13(21-20-12)10-5-3-4-6-24(10)7-11-19-22-23-25(11)8-14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/t10-/m0/s1
InChIKeyZMUNCPPGXWDHHJ-JTQLQIEISA-N
MW358.37 g/mol
LogP2.20
Rot. Bonds5

About (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine

(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine (PubChem CID 129492386) has the molecular formula C14H21F3N8 and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
PubChem CID129492386
Molecular FormulaC14H21F3N8
Molecular Weight358.37 g/mol
Exact Mass358.18
IUPAC Name(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine
SMILESCC(C)c1n[nH]c([C@@H]2CCCCN2Cc2nnnn2CC(F)(F)F)n1
InChIInChI=1S/C14H21F3N8/c1-9(2)12-18-13(21-20-12)10-5-3-4-6-24(10)7-11-19-22-23-25(11)8-14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/t10-/m0/s1
InChIKeyZMUNCPPGXWDHHJ-JTQLQIEISA-N
XLogP2.20
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 129613238
2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 84599253
(2S)-2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 97613425
(2R)-2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 97613426
2-methyl-1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798671
1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798746
2-methyl-1-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798763
4-methyl-1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798956
4-methyl-1-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102799054
1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 103309490
1-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 113737457
4-methyl-N'-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-1-carboximidamide
CID 120390248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine?
The IUPAC name of (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine (CID 129492386) is (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine.
What is the SMILES notation for (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine?
The canonical SMILES for (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine is CC(C)c1n[nH]c([C@@H]2CCCCN2Cc2nnnn2CC(F)(F)F)n1.
What is the InChIKey of (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine?
The InChIKey is ZMUNCPPGXWDHHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F3N8/c1-9(2)12-18-13(21-20-12)10-5-3-4-6-24(10)7-11-19-22-23-25(11)8-14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine?
(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine has a molecular weight of 358.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidine is sourced from PubChem (CID 129492386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).