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

C21H30N8 — CID 72900960

IUPAC4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine
SMILESC=CCn1ncc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)c1C
InChIInChI=1S/C21H30N8/c1-5-9-29-16(2)19(13-23-29)14-27-10-6-18(7-11-27)21-25-24-20(26(21)4)15-28-12-8-22-17(28)3/h5,8,12-13,18H,1,6-7,9-11,14-15H2,2-4H3
InChIKeyVLXBYXIKBRZPPJ-UHFFFAOYSA-N
MW394.53 g/mol
LogP2.44
Rot. Bonds7

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

4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine (PubChem CID 72900960) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine
PubChem CID72900960
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine
SMILESC=CCn1ncc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)c1C
InChIInChI=1S/C21H30N8/c1-5-9-29-16(2)19(13-23-29)14-27-10-6-18(7-11-27)21-25-24-20(26(21)4)15-28-12-8-22-17(28)3/h5,8,12-13,18H,1,6-7,9-11,14-15H2,2-4H3
InChIKeyVLXBYXIKBRZPPJ-UHFFFAOYSA-N
XLogP2.44
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine (CID 72900960) is 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine is C=CCn1ncc(CN2CCC(c3nnc(Cn4ccnc4C)n3C)CC2)c1C.
What is the InChIKey of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine?
The InChIKey is VLXBYXIKBRZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-5-9-29-16(2)19(13-23-29)14-27-10-6-18(7-11-27)21-25-24-20(26(21)4)15-28-12-8-22-17(28)3/h5,8,12-13,18H,1,6-7,9-11,14-15H2,2-4H3.
What are the key properties of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine?
4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine has a molecular weight of 394.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 72900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).