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

C16H13ClN4O2S — CID 46902383

IUPAC5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C16H13ClN4O2S/c17-13-5-7-15(8-6-13)24(22,23)20-10-12-3-1-2-4-16(12)21-14(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyRFURLOKKPDSGSO-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.63
Rot. Bonds2

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

5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 46902383) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID46902383
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C16H13ClN4O2S/c17-13-5-7-15(8-6-13)24(22,23)20-10-12-3-1-2-4-16(12)21-14(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyRFURLOKKPDSGSO-UHFFFAOYSA-N
XLogP2.63
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 46902383) is 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is O=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is RFURLOKKPDSGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-13-5-7-15(8-6-13)24(22,23)20-10-12-3-1-2-4-16(12)21-14(11-20)9-18-19-21/h1-9H,10-11H2.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 360.83 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 46902383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).