7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one

C16H21N5O — CID 126840873

IUPAC7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)NCCN1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O/c1-16(2)10-15(22)17-8-9-20(16)12-13-11-18-21(19-13)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3,(H,17,22)
InChIKeyCEBHWFWZUWHLFT-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.37
Rot. Bonds3

About 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one

7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 126840873) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID126840873
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)NCCN1Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O/c1-16(2)10-15(22)17-8-9-20(16)12-13-11-18-21(19-13)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3,(H,17,22)
InChIKeyCEBHWFWZUWHLFT-UHFFFAOYSA-N
XLogP1.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-phenyltriazol-4-yl)methyl]piperazine;hydrochloride
CID 119904272
(5S)-5-methyl-5-phenyl-3-[(2-phenyltriazol-4-yl)methyl]imidazolidine-2,4-dione
CID 52526860
3,4-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 75376279
3-[(2-phenyltriazol-4-yl)methylamino]piperidin-2-one
CID 62094299
2,2,3,3-tetramethyl-N-[(2-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 79353260
2-(2-methoxyphenyl)-1-[(2-phenyltriazol-4-yl)methyl]piperazine
CID 120753605
(5R,6R)-6-methyl-3-[(2-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51951203
4-[(2-ethylpyrrolidin-2-yl)methyl]-2-phenyltriazole
CID 104688201
3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981009
2-[(2R)-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 97325868
1-[(2-phenyltriazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 51116318
7,7-dimethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
CID 146139086

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one (CID 126840873) is 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one is CC1(C)CC(=O)NCCN1Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is CEBHWFWZUWHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-16(2)10-15(22)17-8-9-20(16)12-13-11-18-21(19-13)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3,(H,17,22).
What are the key properties of 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one?
7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 299.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(2-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126840873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).