2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine

C12H20N4OS — CID 64534065

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine
SMILESC1CCc2nnc(SCC3CNCCO3)n2CC1
InChIInChI=1S/C12H20N4OS/c1-2-4-11-14-15-12(16(11)6-3-1)18-9-10-8-13-5-7-17-10/h10,13H,1-9H2
InChIKeyBREWBMOKWUFFCU-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.09
Rot. Bonds3

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine (PubChem CID 64534065) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine
PubChem CID64534065
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine
SMILESC1CCc2nnc(SCC3CNCCO3)n2CC1
InChIInChI=1S/C12H20N4OS/c1-2-4-11-14-15-12(16(11)6-3-1)18-9-10-8-13-5-7-17-10/h10,13H,1-9H2
InChIKeyBREWBMOKWUFFCU-UHFFFAOYSA-N
XLogP1.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine with MolForge

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 64533262
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 64533866
2-[(2R)-morpholin-2-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide
CID 95195420
N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanylmethyl)morpholine
CID 117034371
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
(2R)-2-(piperidin-1-ylmethyl)morpholine
CID 7107506
2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)morpholine
CID 64533467
3-pyrrolidin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 81057789
N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide
CID 77062413
1-(azepan-1-yl)-2-morpholin-2-ylethanone
CID 66433560

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine (CID 64534065) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine is C1CCc2nnc(SCC3CNCCO3)n2CC1.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine?
The InChIKey is BREWBMOKWUFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-4-11-14-15-12(16(11)6-3-1)18-9-10-8-13-5-7-17-10/h10,13H,1-9H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine has a molecular weight of 268.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)morpholine is sourced from PubChem (CID 64534065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).