2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C15H16N6O — CID 72898272

IUPAC2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(CCn3nnc4ccccc43)nc21
InChIInChI=1S/C15H16N6O/c22-15-14-11(5-3-8-16-15)17-13(18-14)7-9-21-12-6-2-1-4-10(12)19-20-21/h1-2,4,6H,3,5,7-9H2,(H,16,22)(H,17,18)
InChIKeyPTAOZRLYZMJCFO-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72898272) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72898272
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(CCn3nnc4ccccc43)nc21
InChIInChI=1S/C15H16N6O/c22-15-14-11(5-3-8-16-15)17-13(18-14)7-9-21-12-6-2-1-4-10(12)19-20-21/h1-2,4,6H,3,5,7-9H2,(H,16,22)(H,17,18)
InChIKeyPTAOZRLYZMJCFO-UHFFFAOYSA-N
XLogP1.07
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72898272) is 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(CCn3nnc4ccccc43)nc21.
What is the InChIKey of 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is PTAOZRLYZMJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c22-15-14-11(5-3-8-16-15)17-13(18-14)7-9-21-12-6-2-1-4-10(12)19-20-21/h1-2,4,6H,3,5,7-9H2,(H,16,22)(H,17,18).
What are the key properties of 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 296.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72898272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).