5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one

C11H14N4OS — CID 5048680

IUPAC5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one
SMILESNC1=C(c2nnc3n2CCCCC3)C(=O)CS1
InChIInChI=1S/C11H14N4OS/c12-10-9(7(16)6-17-10)11-14-13-8-4-2-1-3-5-15(8)11/h1-6,12H2
InChIKeyVBFIHDRFIGQNDM-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.95
Rot. Bonds1

About 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one

5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one (PubChem CID 5048680) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one.

Molecular Properties

Compound Name5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one
PubChem CID5048680
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one
SMILESNC1=C(c2nnc3n2CCCCC3)C(=O)CS1
InChIInChI=1S/C11H14N4OS/c12-10-9(7(16)6-17-10)11-14-13-8-4-2-1-3-5-15(8)11/h1-6,12H2
InChIKeyVBFIHDRFIGQNDM-UHFFFAOYSA-N
XLogP0.95
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine
CID 43142823
4-iodo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 81056962
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
1-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrazol-5-amine
CID 81057612
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 166389586
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2,4-difluoroaniline
CID 60836557
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyrazin-2-amine
CID 63260335
3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2341870
3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 17399137

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one?
The IUPAC name of 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one (CID 5048680) is 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one.
What is the SMILES notation for 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one?
The canonical SMILES for 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one is NC1=C(c2nnc3n2CCCCC3)C(=O)CS1.
What is the InChIKey of 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one?
The InChIKey is VBFIHDRFIGQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-10-9(7(16)6-17-10)11-14-13-8-4-2-1-3-5-15(8)11/h1-6,12H2.
What are the key properties of 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one?
5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one has a molecular weight of 250.33 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one is sourced from PubChem (CID 5048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).