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

C11H14N4S — CID 43142827

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine
SMILESNc1ccsc1-c1nnc2n1CCCCC2
InChIInChI=1S/C11H14N4S/c12-8-5-7-16-10(8)11-14-13-9-4-2-1-3-6-15(9)11/h5,7H,1-4,6,12H2
InChIKeyBOICWCHMNGRXFM-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.32
Rot. Bonds1

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

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine (PubChem CID 43142827) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine
PubChem CID43142827
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine
SMILESNc1ccsc1-c1nnc2n1CCCCC2
InChIInChI=1S/C11H14N4S/c12-8-5-7-16-10(8)11-14-13-9-4-2-1-3-6-15(9)11/h5,7H,1-4,6,12H2
InChIKeyBOICWCHMNGRXFM-UHFFFAOYSA-N
XLogP2.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine (CID 43142827) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine is Nc1ccsc1-c1nnc2n1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine?
The InChIKey is BOICWCHMNGRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c12-8-5-7-16-10(8)11-14-13-9-4-2-1-3-6-15(9)11/h5,7H,1-4,6,12H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine has a molecular weight of 234.33 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-amine is sourced from PubChem (CID 43142827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).