3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile

C15H15N5O2 — CID 91922393

IUPAC3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
SMILESCn1nc2n(c1=O)CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C15H15N5O2/c1-18-15(22)20-8-7-19(6-5-13(20)17-18)14(21)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3
InChIKeyHPCVWCYYNUQGKL-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.15
Rot. Bonds1

About 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile

3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile (PubChem CID 91922393) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
PubChem CID91922393
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
SMILESCn1nc2n(c1=O)CCN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C15H15N5O2/c1-18-15(22)20-8-7-19(6-5-13(20)17-18)14(21)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3
InChIKeyHPCVWCYYNUQGKL-UHFFFAOYSA-N
XLogP0.15
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The IUPAC name of 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile (CID 91922393) is 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile is Cn1nc2n(c1=O)CCN(C(=O)c1cccc(C#N)c1)CC2.
What is the InChIKey of 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The InChIKey is HPCVWCYYNUQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-18-15(22)20-8-7-19(6-5-13(20)17-18)14(21)12-4-2-3-11(9-12)10-16/h2-4,9H,5-8H2,1H3.
What are the key properties of 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile is sourced from PubChem (CID 91922393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).