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

C14H13N5O2 — CID 91922345

IUPAC4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1
InChIInChI=1S/C14H13N5O2/c15-9-10-1-3-11(4-2-10)13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-8H2,(H,17,21)
InChIKeyVGWBDSIAUQZDQI-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.14
Rot. Bonds1

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

4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile (PubChem CID 91922345) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
PubChem CID91922345
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1
InChIInChI=1S/C14H13N5O2/c15-9-10-1-3-11(4-2-10)13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-8H2,(H,17,21)
InChIKeyVGWBDSIAUQZDQI-UHFFFAOYSA-N
XLogP0.14
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The IUPAC name of 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile (CID 91922345) is 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1.
What is the InChIKey of 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
The InChIKey is VGWBDSIAUQZDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c15-9-10-1-3-11(4-2-10)13(20)18-6-5-12-16-17-14(21)19(12)8-7-18/h1-4H,5-8H2,(H,17,21).
What are the key properties of 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile?
4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile has a molecular weight of 283.29 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile is sourced from PubChem (CID 91922345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).