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

C16H19N7 — CID 75472900

IUPAC1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine
SMILESc1ccc(-n2cnc(CN3CCC(n4ccnn4)CC3)n2)cc1
InChIInChI=1S/C16H19N7/c1-2-4-14(5-3-1)23-13-17-16(19-23)12-21-9-6-15(7-10-21)22-11-8-18-20-22/h1-5,8,11,13,15H,6-7,9-10,12H2
InChIKeyIRWSVOYVZIEPMQ-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.70
Rot. Bonds4

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

1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine (PubChem CID 75472900) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine
PubChem CID75472900
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine
SMILESc1ccc(-n2cnc(CN3CCC(n4ccnn4)CC3)n2)cc1
InChIInChI=1S/C16H19N7/c1-2-4-14(5-3-1)23-13-17-16(19-23)12-21-9-6-15(7-10-21)22-11-8-18-20-22/h1-5,8,11,13,15H,6-7,9-10,12H2
InChIKeyIRWSVOYVZIEPMQ-UHFFFAOYSA-N
XLogP1.70
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine?
The IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine (CID 75472900) is 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine.
What is the SMILES notation for 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine?
The canonical SMILES for 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine is c1ccc(-n2cnc(CN3CCC(n4ccnn4)CC3)n2)cc1.
What is the InChIKey of 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine?
The InChIKey is IRWSVOYVZIEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-2-4-14(5-3-1)23-13-17-16(19-23)12-21-9-6-15(7-10-21)22-11-8-18-20-22/h1-5,8,11,13,15H,6-7,9-10,12H2.
What are the key properties of 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine?
1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine has a molecular weight of 309.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(triazol-1-yl)piperidine is sourced from PubChem (CID 75472900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).