1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine

C18H27N9 — CID 72883081

IUPAC1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)n(C)n1
InChIInChI=1S/C18H27N9/c1-13-20-16(25(4)23-13)11-26-8-5-15(6-9-26)18-22-21-17(24(18)3)12-27-10-7-19-14(27)2/h7,10,15H,5-6,8-9,11-12H2,1-4H3
InChIKeyKNKBEYPLDXRDSG-UHFFFAOYSA-N
MW369.48 g/mol
LogP1.18
Rot. Bonds5

About 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine

1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 72883081) has the molecular formula C18H27N9 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID72883081
Molecular FormulaC18H27N9
Molecular Weight369.48 g/mol
Exact Mass369.24
IUPAC Name1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)n(C)n1
InChIInChI=1S/C18H27N9/c1-13-20-16(25(4)23-13)11-26-8-5-15(6-9-26)18-22-21-17(24(18)3)12-27-10-7-19-14(27)2/h7,10,15H,5-6,8-9,11-12H2,1-4H3
InChIKeyKNKBEYPLDXRDSG-UHFFFAOYSA-N
XLogP1.18
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (CID 72883081) is 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is Cc1nc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KNKBEYPLDXRDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9/c1-13-20-16(25(4)23-13)11-26-8-5-15(6-9-26)18-22-21-17(24(18)3)12-27-10-7-19-14(27)2/h7,10,15H,5-6,8-9,11-12H2,1-4H3.
What are the key properties of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 369.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72883081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).