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

C17H20N4S — CID 2341870

IUPAC3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
InChIInChI=1S/C17H20N4S/c1-12-7-8-13(2)21(12)16-10-9-14(22-16)17-19-18-15-6-4-3-5-11-20(15)17/h7-10H,3-6,11H2,1-2H3
InChIKeyPSZXXYGMKXGLDM-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.14
Rot. Bonds2

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

3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2341870) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2341870
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
InChIInChI=1S/C17H20N4S/c1-12-7-8-13(2)21(12)16-10-9-14(22-16)17-19-18-15-6-4-3-5-11-20(15)17/h7-10H,3-6,11H2,1-2H3
InChIKeyPSZXXYGMKXGLDM-UHFFFAOYSA-N
XLogP4.14
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 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) is 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1.
What is the InChIKey of 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PSZXXYGMKXGLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-12-7-8-13(2)21(12)16-10-9-14(22-16)17-19-18-15-6-4-3-5-11-20(15)17/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 312.44 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).