(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone

C16H25N5O2 — CID 131680314

IUPAC(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone
SMILESC=CCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1
InChIInChI=1S/C16H25N5O2/c1-3-6-20-9-10-23-12-16(11-20)4-7-21(8-5-16)15(22)14-17-13-19(2)18-14/h3,13H,1,4-12H2,2H3
InChIKeyMHYQAPYJFJBUEV-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.56
Rot. Bonds3

About (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone

(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone (PubChem CID 131680314) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone
PubChem CID131680314
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone
SMILESC=CCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1
InChIInChI=1S/C16H25N5O2/c1-3-6-20-9-10-23-12-16(11-20)4-7-21(8-5-16)15(22)14-17-13-19(2)18-14/h3,13H,1,4-12H2,2H3
InChIKeyMHYQAPYJFJBUEV-UHFFFAOYSA-N
XLogP0.56
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865341
[11-[2-(Dimethylamino)ethyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129547970
[(5aR,9aS)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129553605
[(5aR,9aS)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131680615
(11-Methyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131680736
[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131684006
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131684633
(1-Methyl-1,2,4-triazol-3-yl)-[4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methanone
CID 131689530
(1-Methyl-1,2,4-triazol-3-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689600
(11-Methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131690490

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone (CID 131680314) is (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone is C=CCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone?
The InChIKey is MHYQAPYJFJBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-3-6-20-9-10-23-12-16(11-20)4-7-21(8-5-16)15(22)14-17-13-19(2)18-14/h3,13H,1,4-12H2,2H3.
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone?
(1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone has a molecular weight of 319.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone is sourced from PubChem (CID 131680314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).