N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide

C21H16ClN5O — CID 136794981

IUPACN'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide
SMILESO=C(NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1)c1ccccc1
InChIInChI=1S/C21H16ClN5O/c22-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)24-26-21(23-18)27-25-20(28)15-9-5-2-6-10-15/h1-13H,(H,25,28)(H2,23,26,27)
InChIKeyNGYUPPHUFMVEFI-UHFFFAOYSA-N
MW389.85 g/mol
LogP3.62
Rot. Bonds2

About N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide

N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide (PubChem CID 136794981) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide
PubChem CID136794981
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC NameN'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide
SMILESO=C(NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1)c1ccccc1
InChIInChI=1S/C21H16ClN5O/c22-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)24-26-21(23-18)27-25-20(28)15-9-5-2-6-10-15/h1-13H,(H,25,28)(H2,23,26,27)
InChIKeyNGYUPPHUFMVEFI-UHFFFAOYSA-N
XLogP3.62
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(7-chloro-3-methyl-5-phenyl-1,3,4-benzotriazepin-2-yl)acetohydrazide
CID 57397519
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
CID 3993300
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
7-chloro-2,5-bis(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135430033
2,5-dichloro-N'-(4-phenylbenzoyl)benzohydrazide
CID 4789053
7-chloro-2-(diethylamino)-5-phenyl-3H-1,4-benzodiazepin-3-ol
CID 12612536
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N'-[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19150628
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
CID 12785863
N-[4-(2-benzoylhydrazinyl)phenyl]benzamide
CID 23454945
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
4-chloro-N'-(2-phenylquinolin-4-yl)benzohydrazide
CID 11854402

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide?
The IUPAC name of N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide (CID 136794981) is N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide.
What is the SMILES notation for N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide?
The canonical SMILES for N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide is O=C(NNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NN1)c1ccccc1.
What is the InChIKey of N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide?
The InChIKey is NGYUPPHUFMVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)24-26-21(23-18)27-25-20(28)15-9-5-2-6-10-15/h1-13H,(H,25,28)(H2,23,26,27).
What are the key properties of N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide?
N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide has a molecular weight of 389.85 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)benzohydrazide is sourced from PubChem (CID 136794981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).