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

C20H25ClN6 — CID 72882535

IUPAC1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)n1C
InChIInChI=1S/C20H25ClN6/c1-15-22-8-11-27(15)14-19-23-24-20(25(19)2)17-6-9-26(10-7-17)13-16-4-3-5-18(21)12-16/h3-5,8,11-12,17H,6-7,9-10,13-14H2,1-2H3
InChIKeyKPTPGTUNXXUTCK-UHFFFAOYSA-N
MW384.92 g/mol
LogP3.40
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 72882535) has the molecular formula C20H25ClN6 and a molecular weight of 384.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID72882535
Molecular FormulaC20H25ClN6
Molecular Weight384.92 g/mol
Exact Mass384.18
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)n1C
InChIInChI=1S/C20H25ClN6/c1-15-22-8-11-27(15)14-19-23-24-20(25(19)2)17-6-9-26(10-7-17)13-16-4-3-5-18(21)12-16/h3-5,8,11-12,17H,6-7,9-10,13-14H2,1-2H3
InChIKeyKPTPGTUNXXUTCK-UHFFFAOYSA-N
XLogP3.40
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.92
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine (CID 72882535) is 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is Cc1nccn1Cc1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)n1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KPTPGTUNXXUTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6/c1-15-22-8-11-27(15)14-19-23-24-20(25(19)2)17-6-9-26(10-7-17)13-16-4-3-5-18(21)12-16/h3-5,8,11-12,17H,6-7,9-10,13-14H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine?
1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 384.92 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72882535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).