(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H22N4O — CID 94436032

IUPAC(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1nnc(CN2CCO[C@@H]3CCCC[C@@H]32)n1C
InChIInChI=1S/C13H22N4O/c1-10-14-15-13(16(10)2)9-17-7-8-18-12-6-4-3-5-11(12)17/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyMLKJLSCMRBQUQX-NWDGAFQWSA-N
MW250.35 g/mol
LogP1.27
Rot. Bonds2

About (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 94436032) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID94436032
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCc1nnc(CN2CCO[C@@H]3CCCC[C@@H]32)n1C
InChIInChI=1S/C13H22N4O/c1-10-14-15-13(16(10)2)9-17-7-8-18-12-6-4-3-5-11(12)17/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyMLKJLSCMRBQUQX-NWDGAFQWSA-N
XLogP1.27
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,8aS)-4-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124885083
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94414210
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]ethanamine
CID 63255594
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-methylpyridin-3-ol
CID 82986489
[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-methylfuran-3-yl]methanamine
CID 55072059
1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106906421
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-N-methylpyrazin-2-amine
CID 103056156
(4aR,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100905127
(4aS,8aS)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94171696
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 94436032) is (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cc1nnc(CN2CCO[C@@H]3CCCC[C@@H]32)n1C.
What is the InChIKey of (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is MLKJLSCMRBQUQX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-14-15-13(16(10)2)9-17-7-8-18-12-6-4-3-5-11(12)17/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 250.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 94436032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).