4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile

C15H16N4O — CID 2415230

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H16N4O/c16-10-12-5-7-13(8-6-12)20-11-15-18-17-14-4-2-1-3-9-19(14)15/h5-8H,1-4,9,11H2
InChIKeyVFGHWIKEWBWIMK-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.46
Rot. Bonds3

About 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile (PubChem CID 2415230) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile
PubChem CID2415230
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H16N4O/c16-10-12-5-7-13(8-6-12)20-11-15-18-17-14-4-2-1-3-9-19(14)15/h5-8H,1-4,9,11H2
InChIKeyVFGHWIKEWBWIMK-UHFFFAOYSA-N
XLogP2.46
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile with MolForge

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Related Compounds

3-(phenoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3720205
3-[(4-chloro-2-methylphenoxy)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2414970
(Z)-3-hydroxy-4-phenoxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135439860
3-[(2-isopropyl-5-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120117
3-[(3-methylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2120112
3-[(2-fluorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2349002
3-{[3-(trifluoromethyl)phenoxy]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 2414968
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6089627
4-[2-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 53568851
4-[3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 53572953
2-[2-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 53574827
3-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethoxy]benzonitrile
CID 53576745

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile (CID 2415230) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile is N#Cc1ccc(OCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile?
The InChIKey is VFGHWIKEWBWIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-10-12-5-7-13(8-6-12)20-11-15-18-17-14-4-2-1-3-9-19(14)15/h5-8H,1-4,9,11H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 2415230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).