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

C14H15N5O — CID 91922371

IUPAC4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCc3n[nH]c(=O)n3CC2)cc1
InChIInChI=1S/C14H15N5O/c15-9-11-1-3-12(4-2-11)10-18-6-5-13-16-17-14(20)19(13)8-7-18/h1-4H,5-8,10H2,(H,17,20)
InChIKeyGEXIJCXMRXBCJB-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.50
Rot. Bonds2

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

4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile (PubChem CID 91922371) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
PubChem CID91922371
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCc3n[nH]c(=O)n3CC2)cc1
InChIInChI=1S/C14H15N5O/c15-9-11-1-3-12(4-2-11)10-18-6-5-13-16-17-14(20)19(13)8-7-18/h1-4H,5-8,10H2,(H,17,20)
InChIKeyGEXIJCXMRXBCJB-UHFFFAOYSA-N
XLogP0.50
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.50
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]diazepin-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile (CID 91922371) is 4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]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]diazepin-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCc3n[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]diazepin-7-yl)methyl]benzonitrile?
The InChIKey is GEXIJCXMRXBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c15-9-11-1-3-12(4-2-11)10-18-6-5-13-16-17-14(20)19(13)8-7-18/h1-4H,5-8,10H2,(H,17,20).
What are the key properties of 4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile?
4-[(3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile has a molecular weight of 269.31 g/mol, XLogP of 0.50, 2 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]diazepin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 91922371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).