8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide

C17H14BrN5O — CID 56588973

IUPAC8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2cc(Br)ccc2-n2nncc2C1
InChIInChI=1S/C17H14BrN5O/c18-13-6-7-16-12(8-13)10-22(11-15-9-19-21-23(15)16)17(24)20-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,24)
InChIKeyWBXHYRPHEABAGA-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.58
Rot. Bonds1

About 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide

8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 56588973) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide
PubChem CID56588973
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2cc(Br)ccc2-n2nncc2C1
InChIInChI=1S/C17H14BrN5O/c18-13-6-7-16-12(8-13)10-22(11-15-9-19-21-23(15)16)17(24)20-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,24)
InChIKeyWBXHYRPHEABAGA-UHFFFAOYSA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
CID 46902447
ethyl 2-[[8-(3-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 51360943
(6R)-N-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxamide
CID 143813386
4-(3-bromobenzoyl)-N-phenylpiperazine-1-carboxamide
CID 110637812
5-bromo-N-(2-methoxyphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 166611442
3-(3-bromophenyl)-N-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483809
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
4-(2-bromophenyl)-N-phenylpiperazine-1-carboxamide
CID 113079371
N-(3-bromophenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147271
N-(4-formylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 86665079
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356
4-[(5-bromo-2-fluorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 46537368

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide (CID 56588973) is 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide is O=C(Nc1ccccc1)N1Cc2cc(Br)ccc2-n2nncc2C1.
What is the InChIKey of 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is WBXHYRPHEABAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c18-13-6-7-16-12(8-13)10-22(11-15-9-19-21-23(15)16)17(24)20-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,24).
What are the key properties of 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide?
8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 384.24 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 56588973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).