5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C12H11N5O2S — CID 44825861

IUPAC5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCS(=O)(=O)N1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C12H11N5O2S/c1-20(18,19)16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3
InChIKeyTTYMNRMJLOVQEL-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.61
Rot. Bonds1

About 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825861) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825861
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCS(=O)(=O)N1Cc2cnnn2-c2ccccc2C1C#N
InChIInChI=1S/C12H11N5O2S/c1-20(18,19)16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3
InChIKeyTTYMNRMJLOVQEL-UHFFFAOYSA-N
XLogP0.61
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825861) is 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is CS(=O)(=O)N1Cc2cnnn2-c2ccccc2C1C#N.
What is the InChIKey of 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is TTYMNRMJLOVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-20(18,19)16-8-9-7-14-15-17(9)11-5-3-2-4-10(11)12(16)6-13/h2-5,7,12H,8H2,1H3.
What are the key properties of 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 289.32 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).