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

C17H20N6 — CID 121499917

IUPAC1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
SMILESCn1nc(-c2ccc(-c3cn[nH]c3)cc2)nc1N1CCCCC1
InChIInChI=1S/C17H20N6/c1-22-17(23-9-3-2-4-10-23)20-16(21-22)14-7-5-13(6-8-14)15-11-18-19-12-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyONVILXMVGWDXCA-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.86
Rot. Bonds3

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

1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 121499917) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID121499917
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine
SMILESCn1nc(-c2ccc(-c3cn[nH]c3)cc2)nc1N1CCCCC1
InChIInChI=1S/C17H20N6/c1-22-17(23-9-3-2-4-10-23)20-16(21-22)14-7-5-13(6-8-14)15-11-18-19-12-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyONVILXMVGWDXCA-UHFFFAOYSA-N
XLogP2.86
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine (CID 121499917) is 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine is Cn1nc(-c2ccc(-c3cn[nH]c3)cc2)nc1N1CCCCC1.
What is the InChIKey of 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is ONVILXMVGWDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-22-17(23-9-3-2-4-10-23)20-16(21-22)14-7-5-13(6-8-14)15-11-18-19-12-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine?
1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 308.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 121499917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).