2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C19H26N4O — CID 46999266

IUPAC2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCc1cc(C)c(C)c(C(=O)NCc2nnc3n2CCCCC3)c1C
InChIInChI=1S/C19H26N4O/c1-12-10-13(2)15(4)18(14(12)3)19(24)20-11-17-22-21-16-8-6-5-7-9-23(16)17/h10H,5-9,11H2,1-4H3,(H,20,24)
InChIKeyYEQADHPZONLOIK-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.17
Rot. Bonds3

About 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 46999266) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID46999266
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCc1cc(C)c(C)c(C(=O)NCc2nnc3n2CCCCC3)c1C
InChIInChI=1S/C19H26N4O/c1-12-10-13(2)15(4)18(14(12)3)19(24)20-11-17-22-21-16-8-6-5-7-9-23(16)17/h10H,5-9,11H2,1-4H3,(H,20,24)
InChIKeyYEQADHPZONLOIK-UHFFFAOYSA-N
XLogP3.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
CID 46976546
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 46975673
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24676669
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321
1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083693
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 129402656
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 46999266) is 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is Cc1cc(C)c(C)c(C(=O)NCc2nnc3n2CCCCC3)c1C.
What is the InChIKey of 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is YEQADHPZONLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-12-10-13(2)15(4)18(14(12)3)19(24)20-11-17-22-21-16-8-6-5-7-9-23(16)17/h10H,5-9,11H2,1-4H3,(H,20,24).
What are the key properties of 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 326.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 46999266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).