4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine

C18H27N9 — CID 97143465

IUPAC4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine
SMILESCC(C)C[C@@H](c1ncnn1C)n1ccnc1-c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H27N9/c1-13(2)10-16(18-21-12-22-25(18)3)26-9-8-20-17(26)15-11-27(24-23-15)14-4-6-19-7-5-14/h8-9,11-14,16,19H,4-7,10H2,1-3H3/t16-/m0/s1
InChIKeyWKTCSEYCSRJOFK-INIZCTEOSA-N
MW369.48 g/mol
LogP1.83
Rot. Bonds6

About 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine

4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine (PubChem CID 97143465) has the molecular formula C18H27N9 and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine.

Molecular Properties

Compound Name4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine
PubChem CID97143465
Molecular FormulaC18H27N9
Molecular Weight369.48 g/mol
Exact Mass369.24
IUPAC Name4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine
SMILESCC(C)C[C@@H](c1ncnn1C)n1ccnc1-c1cn(C2CCNCC2)nn1
InChIInChI=1S/C18H27N9/c1-13(2)10-16(18-21-12-22-25(18)3)26-9-8-20-17(26)15-11-27(24-23-15)14-4-6-19-7-5-14/h8-9,11-14,16,19H,4-7,10H2,1-3H3/t16-/m0/s1
InChIKeyWKTCSEYCSRJOFK-INIZCTEOSA-N
XLogP1.83
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine?
The IUPAC name of 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine (CID 97143465) is 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine.
What is the SMILES notation for 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine?
The canonical SMILES for 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine is CC(C)C[C@@H](c1ncnn1C)n1ccnc1-c1cn(C2CCNCC2)nn1.
What is the InChIKey of 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine?
The InChIKey is WKTCSEYCSRJOFK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N9/c1-13(2)10-16(18-21-12-22-25(18)3)26-9-8-20-17(26)15-11-27(24-23-15)14-4-6-19-7-5-14/h8-9,11-14,16,19H,4-7,10H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine?
4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine has a molecular weight of 369.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazol-2-yl]triazol-1-yl]piperidine is sourced from PubChem (CID 97143465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).