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

C15H18N4 — CID 103999451

IUPAC3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc2c(cc1-c1nnc3n1CCCCC3)CNC2
InChIInChI=1S/C15H18N4/c1-2-4-14-17-18-15(19(14)7-3-1)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,1-4,7,9-10H2
InChIKeyVNQIVVQEZCRSKC-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.27
Rot. Bonds1

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

3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 103999451) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID103999451
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc2c(cc1-c1nnc3n1CCCCC3)CNC2
InChIInChI=1S/C15H18N4/c1-2-4-14-17-18-15(19(14)7-3-1)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,1-4,7,9-10H2
InChIKeyVNQIVVQEZCRSKC-UHFFFAOYSA-N
XLogP2.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1H-indol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43325954
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol
CID 135595910
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 23911248
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55545741
3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2445343
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119266725
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 103999451) is 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cc2c(cc1-c1nnc3n1CCCCC3)CNC2.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is VNQIVVQEZCRSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-4-14-17-18-15(19(14)7-3-1)11-5-6-12-9-16-10-13(12)8-11/h5-6,8,16H,1-4,7,9-10H2.
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 254.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 103999451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).