(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

C14H22N4O — CID 114460667

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CC=C(C(C)(C)C)CC2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-5-11-15-12(17-16-11)13(19)18-8-6-10(7-9-18)14(2,3)4/h6H,5,7-9H2,1-4H3,(H,15,16,17)
InChIKeyOHIGGCAKWLVPEN-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.19
Rot. Bonds2

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 114460667) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID114460667
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2CC=C(C(C)(C)C)CC2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-5-11-15-12(17-16-11)13(19)18-8-6-10(7-9-18)14(2,3)4/h6H,5,7-9H2,1-4H3,(H,15,16,17)
InChIKeyOHIGGCAKWLVPEN-UHFFFAOYSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.19
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 (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (CID 114460667) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is CCc1nc(C(=O)N2CC=C(C(C)(C)C)CC2)n[nH]1.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is OHIGGCAKWLVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-5-11-15-12(17-16-11)13(19)18-8-6-10(7-9-18)14(2,3)4/h6H,5,7-9H2,1-4H3,(H,15,16,17).
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 114460667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).