3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine

C11H18N4 — CID 79879577

IUPAC3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine
SMILESCC(C)n1ncnc1C=C1CCCNC1
InChIInChI=1S/C11H18N4/c1-9(2)15-11(13-8-14-15)6-10-4-3-5-12-7-10/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeySZDFJVXJDGLECQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.63
Rot. Bonds2

About 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine

3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine (PubChem CID 79879577) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine
PubChem CID79879577
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine
SMILESCC(C)n1ncnc1C=C1CCCNC1
InChIInChI=1S/C11H18N4/c1-9(2)15-11(13-8-14-15)6-10-4-3-5-12-7-10/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeySZDFJVXJDGLECQ-UHFFFAOYSA-N
XLogP1.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine?
The IUPAC name of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine (CID 79879577) is 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine.
What is the SMILES notation for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine?
The canonical SMILES for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine is CC(C)n1ncnc1C=C1CCCNC1.
What is the InChIKey of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine?
The InChIKey is SZDFJVXJDGLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-9(2)15-11(13-8-14-15)6-10-4-3-5-12-7-10/h6,8-9,12H,3-5,7H2,1-2H3.
What are the key properties of 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine?
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine has a molecular weight of 206.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylidene]piperidine is sourced from PubChem (CID 79879577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).