5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C16H13ClN4 — CID 51360907

IUPAC5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESClc1cccc(N2Cc3ccccc3-n3nncc3C2)c1
InChIInChI=1S/C16H13ClN4/c17-13-5-3-6-14(8-13)20-10-12-4-1-2-7-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyHABGVNXZMVXDOZ-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.44
Rot. Bonds1

About 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360907) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360907
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESClc1cccc(N2Cc3ccccc3-n3nncc3C2)c1
InChIInChI=1S/C16H13ClN4/c17-13-5-3-6-14(8-13)20-10-12-4-1-2-7-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyHABGVNXZMVXDOZ-UHFFFAOYSA-N
XLogP3.44
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360907) is 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is Clc1cccc(N2Cc3ccccc3-n3nncc3C2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is HABGVNXZMVXDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c17-13-5-3-6-14(8-13)20-10-12-4-1-2-7-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2.
What are the key properties of 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 296.76 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).