1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine

C18H26N6 — CID 167853339

IUPAC1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine
SMILESc1ccc(-n2ncnc2CN2CCN(C3CCNCC3)CC2)cc1
InChIInChI=1S/C18H26N6/c1-2-4-17(5-3-1)24-18(20-15-21-24)14-22-10-12-23(13-11-22)16-6-8-19-9-7-16/h1-5,15-16,19H,6-14H2
InChIKeyKEOXFJXAGMSQPO-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.14
Rot. Bonds4

About 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine

1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine (PubChem CID 167853339) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine.

Molecular Properties

Compound Name1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine
PubChem CID167853339
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine
SMILESc1ccc(-n2ncnc2CN2CCN(C3CCNCC3)CC2)cc1
InChIInChI=1S/C18H26N6/c1-2-4-17(5-3-1)24-18(20-15-21-24)14-22-10-12-23(13-11-22)16-6-8-19-9-7-16/h1-5,15-16,19H,6-14H2
InChIKeyKEOXFJXAGMSQPO-UHFFFAOYSA-N
XLogP1.14
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine?
The IUPAC name of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine (CID 167853339) is 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine.
What is the SMILES notation for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine?
The canonical SMILES for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine is c1ccc(-n2ncnc2CN2CCN(C3CCNCC3)CC2)cc1.
What is the InChIKey of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine?
The InChIKey is KEOXFJXAGMSQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-2-4-17(5-3-1)24-18(20-15-21-24)14-22-10-12-23(13-11-22)16-6-8-19-9-7-16/h1-5,15-16,19H,6-14H2.
What are the key properties of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine?
1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine has a molecular weight of 326.45 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-4-piperidin-4-ylpiperazine is sourced from PubChem (CID 167853339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).