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

C16H19N7 — CID 56650737

IUPAC1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
SMILESCN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C16H19N7/c1-22-9-7-13(8-10-22)23-11-14(18-21-23)16-17-15(19-20-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19,20)
InChIKeyZQSMSUIIXPSQDI-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.00
Rot. Bonds3

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

1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine (PubChem CID 56650737) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
PubChem CID56650737
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
SMILESCN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C16H19N7/c1-22-9-7-13(8-10-22)23-11-14(18-21-23)16-17-15(19-20-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19,20)
InChIKeyZQSMSUIIXPSQDI-UHFFFAOYSA-N
XLogP2.00
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The IUPAC name of 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine (CID 56650737) is 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine.
What is the SMILES notation for 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The canonical SMILES for 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine is CN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1.
What is the InChIKey of 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The InChIKey is ZQSMSUIIXPSQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-22-9-7-13(8-10-22)23-11-14(18-21-23)16-17-15(19-20-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19,20).
What are the key properties of 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine has a molecular weight of 309.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine is sourced from PubChem (CID 56650737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).