2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide

C24H17Cl2N5O2 — CID 56988406

IUPAC2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N5O2/c25-18-5-3-4-17(22(18)26)23(32)28-16-10-8-15(9-11-16)24(33)30-13-12-21-29-27-14-31(21)20-7-2-1-6-19(20)30/h1-11,14H,12-13H2,(H,28,32)
InChIKeyWJOSTXPJHFCSPO-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.03
Rot. Bonds3

About 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide

2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide (PubChem CID 56988406) has the molecular formula C24H17Cl2N5O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
PubChem CID56988406
Molecular FormulaC24H17Cl2N5O2
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N5O2/c25-18-5-3-4-17(22(18)26)23(32)28-16-10-8-15(9-11-16)24(33)30-13-12-21-29-27-14-31(21)20-7-2-1-6-19(20)30/h1-11,14H,12-13H2,(H,28,32)
InChIKeyWJOSTXPJHFCSPO-UHFFFAOYSA-N
XLogP5.03
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 57217133
2,3-dichloro-N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]benzamide
CID 67625330
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
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CID 55751105
2,3-dichloro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729277
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CID 7732866
N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 57280730
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 10837161
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide (CID 56988406) is 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide?
The InChIKey is WJOSTXPJHFCSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2/c25-18-5-3-4-17(22(18)26)23(32)28-16-10-8-15(9-11-16)24(33)30-13-12-21-29-27-14-31(21)20-7-2-1-6-19(20)30/h1-11,14H,12-13H2,(H,28,32).
What are the key properties of 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide?
2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide has a molecular weight of 478.34 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 56988406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).