7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

C18H12ClN5O4 — CID 21441598

IUPAC7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESO=c1c(CO)nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H12ClN5O4/c19-13-4-2-1-3-11(13)17-12-6-5-10(24(27)28)7-15(12)23-16(8-20-17)22-21-14(9-25)18(23)26/h1-7,25H,8-9H2
InChIKeyROAMZUHGYYAXHN-UHFFFAOYSA-N
MW397.78 g/mol
LogP2.03
Rot. Bonds3

About 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (PubChem CID 21441598) has the molecular formula C18H12ClN5O4 and a molecular weight of 397.78 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
PubChem CID21441598
Molecular FormulaC18H12ClN5O4
Molecular Weight397.78 g/mol
Exact Mass397.06
IUPAC Name7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESO=c1c(CO)nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C18H12ClN5O4/c19-13-4-2-1-3-11(13)17-12-6-5-10(24(27)28)7-15(12)23-16(8-20-17)22-21-14(9-25)18(23)26/h1-7,25H,8-9H2
InChIKeyROAMZUHGYYAXHN-UHFFFAOYSA-N
XLogP2.03
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441572
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
CID 70090326
(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441597
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441668
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 12612398
9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
CID 176586487

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The IUPAC name of 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (CID 21441598) is 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is O=c1c(CO)nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The InChIKey is ROAMZUHGYYAXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O4/c19-13-4-2-1-3-11(13)17-12-6-5-10(24(27)28)7-15(12)23-16(8-20-17)22-21-14(9-25)18(23)26/h1-7,25H,8-9H2.
What are the key properties of 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one has a molecular weight of 397.78 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 21441598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).