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

C15H26N4S — CID 124725480

IUPAC(4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCC(C)(C)n1ncnc1CN1CCS[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H26N4S/c1-15(2,3)19-14(16-11-17-19)10-18-8-9-20-13-7-5-4-6-12(13)18/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyBFCGLXHHVJDPIV-OLZOCXBDSA-N
MW294.47 g/mol
LogP2.89
Rot. Bonds2

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

(4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (PubChem CID 124725480) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.

Molecular Properties

Compound Name(4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
PubChem CID124725480
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name(4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCC(C)(C)n1ncnc1CN1CCS[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H26N4S/c1-15(2,3)19-14(16-11-17-19)10-18-8-9-20-13-7-5-4-6-12(13)18/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyBFCGLXHHVJDPIV-OLZOCXBDSA-N
XLogP2.89
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The IUPAC name of (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (CID 124725480) is (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.
What is the SMILES notation for (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The canonical SMILES for (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is CC(C)(C)n1ncnc1CN1CCS[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The InChIKey is BFCGLXHHVJDPIV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26N4S/c1-15(2,3)19-14(16-11-17-19)10-18-8-9-20-13-7-5-4-6-12(13)18/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
(4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine has a molecular weight of 294.47 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is sourced from PubChem (CID 124725480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).