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

C17H21N7 — CID 56650738

IUPAC1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
SMILESCCN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H21N7/c1-2-23-10-8-14(9-11-23)24-12-15(19-22-24)17-18-16(20-21-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,20,21)
InChIKeyHJRNLXGVMIZQOR-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.39
Rot. Bonds4

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

1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine (PubChem CID 56650738) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine.

Molecular Properties

Compound Name1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
PubChem CID56650738
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine
SMILESCCN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1
InChIInChI=1S/C17H21N7/c1-2-23-10-8-14(9-11-23)24-12-15(19-22-24)17-18-16(20-21-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,20,21)
InChIKeyHJRNLXGVMIZQOR-UHFFFAOYSA-N
XLogP2.39
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The IUPAC name of 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine (CID 56650738) is 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine.
What is the SMILES notation for 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The canonical SMILES for 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine is CCN1CCC(n2cc(-c3nc(-c4ccccc4)n[nH]3)nn2)CC1.
What is the InChIKey of 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
The InChIKey is HJRNLXGVMIZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-2-23-10-8-14(9-11-23)24-12-15(19-22-24)17-18-16(20-21-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,20,21).
What are the key properties of 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine?
1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine has a molecular weight of 323.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-1-yl]piperidine is sourced from PubChem (CID 56650738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).