4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C20H17F3N8O3 — CID 53383695

IUPAC4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)12-5-6-15(16(11-12)31(33)34)28-7-9-29(10-8-28)17-18-25-26-27-30(18)14-4-2-1-3-13(14)24-19(17)32/h1-6,11,17H,7-10H2,(H,24,32)
InChIKeyWTASHIPYQHODSQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP2.40
Rot. Bonds3

About 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383695) has the molecular formula C20H17F3N8O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383695
Molecular FormulaC20H17F3N8O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)12-5-6-15(16(11-12)31(33)34)28-7-9-29(10-8-28)17-18-25-26-27-30(18)14-4-2-1-3-13(14)24-19(17)32/h1-6,11,17H,7-10H2,(H,24,32)
InChIKeyWTASHIPYQHODSQ-UHFFFAOYSA-N
XLogP2.40
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

CID 53383682
CID 53383682
CID 53383683
CID 53383683
CID 53383699
CID 53383699
CID 53383701
CID 53383701
CID 53383702
CID 53383702
CID 53383706
CID 53383706
CID 53383687
CID 53383687
CID 53383688
CID 53383688
CID 53383690
CID 53383690
CID 53383700
CID 53383700
CID 53383693
CID 53383693
CID 53383705
CID 53383705

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383695) is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is WTASHIPYQHODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O3/c21-20(22,23)12-5-6-15(16(11-12)31(33)34)28-7-9-29(10-8-28)17-18-25-26-27-30(18)14-4-2-1-3-13(14)24-19(17)32/h1-6,11,17H,7-10H2,(H,24,32).
What are the key properties of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 474.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).