1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine

C8H12N4 — CID 138667261

IUPAC1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine
SMILESC1=CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C8H12N4/c1-2-4-12(5-3-1)6-8-9-7-10-11-8/h1-2,7H,3-6H2,(H,9,10,11)
InChIKeyFKSVGTNGZRZEFJ-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.57
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine

1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine (PubChem CID 138667261) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine
PubChem CID138667261
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine
SMILESC1=CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C8H12N4/c1-2-4-12(5-3-1)6-8-9-7-10-11-8/h1-2,7H,3-6H2,(H,9,10,11)
InChIKeyFKSVGTNGZRZEFJ-UHFFFAOYSA-N
XLogP0.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine (CID 138667261) is 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine is C1=CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is FKSVGTNGZRZEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-2-4-12(5-3-1)6-8-9-7-10-11-8/h1-2,7H,3-6H2,(H,9,10,11).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine?
1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 164.21 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 138667261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).