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

C10H13N5OS — CID 5270930

IUPAC5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Cc2nc3n(n2)CCCCC3)o1
InChIInChI=1S/C10H13N5OS/c17-10-13-12-9(16-10)6-7-11-8-4-2-1-3-5-15(8)14-7/h1-6H2,(H,13,17)
InChIKeySZABMTPBVGJZEO-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.64
Rot. Bonds2

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

5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 5270930) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID5270930
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(Cc2nc3n(n2)CCCCC3)o1
InChIInChI=1S/C10H13N5OS/c17-10-13-12-9(16-10)6-7-11-8-4-2-1-3-5-15(8)14-7/h1-6H2,(H,13,17)
InChIKeySZABMTPBVGJZEO-UHFFFAOYSA-N
XLogP1.64
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione (CID 5270930) is 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(Cc2nc3n(n2)CCCCC3)o1.
What is the InChIKey of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SZABMTPBVGJZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c17-10-13-12-9(16-10)6-7-11-8-4-2-1-3-5-15(8)14-7/h1-6H2,(H,13,17).
What are the key properties of 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione?
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 251.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 5270930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).