8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C27H32N6O3 — CID 87147414

IUPAC8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOOc1nc(-c2nc3n(n2)CCCC3c2cccc(C(C)(C)C)c2OC)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H32N6O3/c1-17-15-32(16-28-17)22-13-12-21(29-26(22)36-35-6)24-30-25-19(10-8-14-33(25)31-24)18-9-7-11-20(23(18)34-5)27(2,3)4/h7,9,11-13,15-16,19H,8,10,14H2,1-6H3
InChIKeyPNRRCAIUMBXRCM-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.01
Rot. Bonds6

About 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 87147414) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID87147414
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOOc1nc(-c2nc3n(n2)CCCC3c2cccc(C(C)(C)C)c2OC)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H32N6O3/c1-17-15-32(16-28-17)22-13-12-21(29-26(22)36-35-6)24-30-25-19(10-8-14-33(25)31-24)18-9-7-11-20(23(18)34-5)27(2,3)4/h7,9,11-13,15-16,19H,8,10,14H2,1-6H3
InChIKeyPNRRCAIUMBXRCM-UHFFFAOYSA-N
XLogP5.01
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 87147414) is 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is COOc1nc(-c2nc3n(n2)CCCC3c2cccc(C(C)(C)C)c2OC)ccc1-n1cnc(C)c1.
What is the InChIKey of 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is PNRRCAIUMBXRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-17-15-32(16-28-17)22-13-12-21(29-26(22)36-35-6)24-30-25-19(10-8-14-33(25)31-24)18-9-7-11-20(23(18)34-5)27(2,3)4/h7,9,11-13,15-16,19H,8,10,14H2,1-6H3.
What are the key properties of 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 488.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-tert-butyl-2-methoxyphenyl)-2-[5-(4-methylimidazol-1-yl)-6-methylperoxy-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 87147414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).