5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

C19H17N5O — CID 44825857

IUPAC5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCOc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1
InChIInChI=1S/C19H17N5O/c1-25-16-8-6-14(7-9-16)12-23-13-15-11-21-22-24(15)18-5-3-2-4-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3
InChIKeyNDOMPKLQTJRWHZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.86
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile

5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (PubChem CID 44825857) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
PubChem CID44825857
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile
SMILESCOc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1
InChIInChI=1S/C19H17N5O/c1-25-16-8-6-14(7-9-16)12-23-13-15-11-21-22-24(15)18-5-3-2-4-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3
InChIKeyNDOMPKLQTJRWHZ-UHFFFAOYSA-N
XLogP2.86
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile (CID 44825857) is 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is COc1ccc(CN2Cc3cnnn3-c3ccccc3C2C#N)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
The InChIKey is NDOMPKLQTJRWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-25-16-8-6-14(7-9-16)12-23-13-15-11-21-22-24(15)18-5-3-2-4-17(18)19(23)10-20/h2-9,11,19H,12-13H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile?
5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-6-carbonitrile is sourced from PubChem (CID 44825857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).