(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone

C18H25N5O — CID 154788806

IUPAC(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone
SMILESCC1(C)CCN(C(=O)c2cccc(-n3cncn3)n2)CC(C)(C)C1
InChIInChI=1S/C18H25N5O/c1-17(2)8-9-22(11-18(3,4)10-17)16(24)14-6-5-7-15(21-14)23-13-19-12-20-23/h5-7,12-13H,8-11H2,1-4H3
InChIKeyFUVPWTDYODMVHM-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.95
Rot. Bonds2

About (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone

(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone (PubChem CID 154788806) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone
PubChem CID154788806
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone
SMILESCC1(C)CCN(C(=O)c2cccc(-n3cncn3)n2)CC(C)(C)C1
InChIInChI=1S/C18H25N5O/c1-17(2)8-9-22(11-18(3,4)10-17)16(24)14-6-5-7-15(21-14)23-13-19-12-20-23/h5-7,12-13H,8-11H2,1-4H3
InChIKeyFUVPWTDYODMVHM-UHFFFAOYSA-N
XLogP2.95
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone?
The IUPAC name of (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone (CID 154788806) is (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone.
What is the SMILES notation for (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone?
The canonical SMILES for (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone is CC1(C)CCN(C(=O)c2cccc(-n3cncn3)n2)CC(C)(C)C1.
What is the InChIKey of (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone?
The InChIKey is FUVPWTDYODMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-17(2)8-9-22(11-18(3,4)10-17)16(24)14-6-5-7-15(21-14)23-13-19-12-20-23/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone?
(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone has a molecular weight of 327.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 154788806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).