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

C16H16N4O — CID 2315437

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
SMILES[H]/N=c1\oc2ccccc2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C16H16N4O/c17-15-12(10-11-6-3-4-7-13(11)21-15)16-19-18-14-8-2-1-5-9-20(14)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b17-15-
InChIKeyFDHWKJRBZGBQGS-ICFOKQHNSA-N
MW280.33 g/mol
LogP2.90
Rot. Bonds1

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

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine (PubChem CID 2315437) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
PubChem CID2315437
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine
SMILES[H]/N=c1\oc2ccccc2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C16H16N4O/c17-15-12(10-11-6-3-4-7-13(11)21-15)16-19-18-14-8-2-1-5-9-20(14)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b17-15-
InChIKeyFDHWKJRBZGBQGS-ICFOKQHNSA-N
XLogP2.90
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine (CID 2315437) is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine is [H]/N=c1\oc2ccccc2cc1-c1nnc2n1CCCCC2.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
The InChIKey is FDHWKJRBZGBQGS-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H16N4O/c17-15-12(10-11-6-3-4-7-13(11)21-15)16-19-18-14-8-2-1-5-9-20(14)16/h3-4,6-7,10,17H,1-2,5,8-9H2/b17-15-.
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine?
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine has a molecular weight of 280.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)chromen-2-imine is sourced from PubChem (CID 2315437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).