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

C13H21N7 — CID 128544416

IUPAC1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCC(C)n1ncnc1CN1CCCCC1c1ncn[nH]1
InChIInChI=1S/C13H21N7/c1-10(2)20-12(14-9-17-20)7-19-6-4-3-5-11(19)13-15-8-16-18-13/h8-11H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyZBPZYDNBXQTAAF-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.70
Rot. Bonds4

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

1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 128544416) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID128544416
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCC(C)n1ncnc1CN1CCCCC1c1ncn[nH]1
InChIInChI=1S/C13H21N7/c1-10(2)20-12(14-9-17-20)7-19-6-4-3-5-11(19)13-15-8-16-18-13/h8-11H,3-7H2,1-2H3,(H,15,16,18)
InChIKeyZBPZYDNBXQTAAF-UHFFFAOYSA-N
XLogP1.70
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine (CID 128544416) is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine is CC(C)n1ncnc1CN1CCCCC1c1ncn[nH]1.
What is the InChIKey of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is ZBPZYDNBXQTAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-10(2)20-12(14-9-17-20)7-19-6-4-3-5-11(19)13-15-8-16-18-13/h8-11H,3-7H2,1-2H3,(H,15,16,18).
What are the key properties of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine?
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 275.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 128544416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).