1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine

C18H22N6 — CID 72873150

IUPAC1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
SMILESCn1nccc1-c1cccc(-c2nc(N3CCCCC3)n(C)n2)c1
InChIInChI=1S/C18H22N6/c1-22-16(9-10-19-22)14-7-6-8-15(13-14)17-20-18(23(2)21-17)24-11-4-3-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyDMGQEZDUIPOMTJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.87
Rot. Bonds3

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

1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 72873150) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID72873150
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
SMILESCn1nccc1-c1cccc(-c2nc(N3CCCCC3)n(C)n2)c1
InChIInChI=1S/C18H22N6/c1-22-16(9-10-19-22)14-7-6-8-15(13-14)17-20-18(23(2)21-17)24-11-4-3-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyDMGQEZDUIPOMTJ-UHFFFAOYSA-N
XLogP2.87
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine (CID 72873150) is 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine is Cn1nccc1-c1cccc(-c2nc(N3CCCCC3)n(C)n2)c1.
What is the InChIKey of 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is DMGQEZDUIPOMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-22-16(9-10-19-22)14-7-6-8-15(13-14)17-20-18(23(2)21-17)24-11-4-3-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 322.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).