8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one

C14H10ClN3O — CID 3048696

IUPAC8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one
SMILESO=C1c2ccc(Cl)cc2NN=CN1c1ccccc1
InChIInChI=1S/C14H10ClN3O/c15-10-6-7-12-13(8-10)17-16-9-18(14(12)19)11-4-2-1-3-5-11/h1-9,17H
InChIKeyGLBCSOYQWIXTOK-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.36
Rot. Bonds1

About 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one

8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one (PubChem CID 3048696) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one.

Molecular Properties

Compound Name8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one
PubChem CID3048696
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one
SMILESO=C1c2ccc(Cl)cc2NN=CN1c1ccccc1
InChIInChI=1S/C14H10ClN3O/c15-10-6-7-12-13(8-10)17-16-9-18(14(12)19)11-4-2-1-3-5-11/h1-9,17H
InChIKeyGLBCSOYQWIXTOK-UHFFFAOYSA-N
XLogP3.36
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 720859
1-(3-Chlorophenyl)quinazolin-4(1H)-one
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3-(4-chlorophenyl)quinazolin-4(3H)-one
CID 328621
3-(4-chlorobenzyl)quinazolin-4(3H)-one
CID 677888
3-(3-Chloro-phenyl)-3H-quinazolin-4-one
CID 322321
3-(3-chloroanilino)-2-methyl-4(3H)-quinazolinone
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N-(5-chloro-2-methylphenyl)-3-(4-oxo-3(4H)-quinazolinyl)propanamide
CID 6461515
N-(3-chlorophenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 800354
1-(3-Chloro-2-methylphenyl)quinazolin-4(1H)-one
CID 901936
2-[(4-Chlorobenzoyl)amino]benzamide
CID 791509
5H-1,2,4-Benzotriazepin-5-one, 1,4-dihydro-7-chloro-4-methyl-
CID 100486
5H-1,2,4-Benzotriazepin-5-one, 1,4-dihydro-7-chloro-4-ethyl-
CID 100487

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one?
The IUPAC name of 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one (CID 3048696) is 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one.
What is the SMILES notation for 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one?
The canonical SMILES for 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one is O=C1c2ccc(Cl)cc2NN=CN1c1ccccc1.
What is the InChIKey of 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one?
The InChIKey is GLBCSOYQWIXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-10-6-7-12-13(8-10)17-16-9-18(14(12)19)11-4-2-1-3-5-11/h1-9,17H.
What are the key properties of 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one?
8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one has a molecular weight of 271.71 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-phenyl-1H-1,2,4-benzotriazepin-5-one is sourced from PubChem (CID 3048696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).