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

C11H19N3OS — CID 60878046

IUPAC1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
SMILESCCC(O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C11H19N3OS/c1-2-9(15)8-16-11-13-12-10-6-4-3-5-7-14(10)11/h9,15H,2-8H2,1H3
InChIKeyKHZACRIGXUXENB-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.87
Rot. Bonds4

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

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol (PubChem CID 60878046) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
PubChem CID60878046
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
SMILESCCC(O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C11H19N3OS/c1-2-9(15)8-16-11-13-12-10-6-4-3-5-7-14(10)11/h9,15H,2-8H2,1H3
InChIKeyKHZACRIGXUXENB-UHFFFAOYSA-N
XLogP1.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol
CID 115476242
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
N-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
ethyl 2-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetate
CID 79356866
N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068265
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)hexan-2-amine
CID 64649701
ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate
CID 103485704
3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]butan-1-amine
CID 62578362

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol (CID 60878046) is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol is CCC(O)CSc1nnc2n1CCCCC2.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol?
The InChIKey is KHZACRIGXUXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-9(15)8-16-11-13-12-10-6-4-3-5-7-14(10)11/h9,15H,2-8H2,1H3.
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol?
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol is sourced from PubChem (CID 60878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).