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

C15H18N4OS — CID 104529411

IUPAC1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc3n2CCCCC3)cc1N
InChIInChI=1S/C15H18N4OS/c1-10(20)12-7-6-11(9-13(12)16)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,16H2,1H3
InChIKeyZNHWDXPQOJXULS-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.94
Rot. Bonds3

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

1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone (PubChem CID 104529411) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
PubChem CID104529411
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnc3n2CCCCC3)cc1N
InChIInChI=1S/C15H18N4OS/c1-10(20)12-7-6-11(9-13(12)16)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,16H2,1H3
InChIKeyZNHWDXPQOJXULS-UHFFFAOYSA-N
XLogP2.94
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone (CID 104529411) is 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(Sc2nnc3n2CCCCC3)cc1N.
What is the InChIKey of 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone?
The InChIKey is ZNHWDXPQOJXULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10(20)12-7-6-11(9-13(12)16)21-15-18-17-14-5-3-2-4-8-19(14)15/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone?
1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone has a molecular weight of 302.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 104529411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).