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

C12H17N5S2 — CID 133426769

IUPAC3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H17N5S2/c1-8(2)10-13-12(19-16-10)18-11-15-14-9-6-4-3-5-7-17(9)11/h8H,3-7H2,1-2H3
InChIKeyXKUWQSSAVDUBOB-UHFFFAOYSA-N
MW295.44 g/mol
LogP3.13
Rot. Bonds3

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

3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole (PubChem CID 133426769) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole
PubChem CID133426769
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C12H17N5S2/c1-8(2)10-13-12(19-16-10)18-11-15-14-9-6-4-3-5-7-17(9)11/h8H,3-7H2,1-2H3
InChIKeyXKUWQSSAVDUBOB-UHFFFAOYSA-N
XLogP3.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 113221109
3-ethyl-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133443657
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propyl]propan-1-amine
CID 62576893
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133443679
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 63814142
(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 78951716
3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 80970501
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43243245
3-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 99624954

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole (CID 133426769) is 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole is CC(C)c1nsc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is XKUWQSSAVDUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-8(2)10-13-12(19-16-10)18-11-15-14-9-6-4-3-5-7-17(9)11/h8H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole?
3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 295.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 133426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).