1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane

C17H25N5O — CID 144775289

IUPAC1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
SMILESCC.Cc1ccc(-n2nccn2)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H19N5O.C2H6/c1-12-3-4-14(20-17-6-7-18-20)13(11-12)15(21)19-9-2-5-16-8-10-19;1-2/h3-4,6-7,11,16H,2,5,8-10H2,1H3;1-2H3
InChIKeyHEYZHRXDIDTRMF-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.04
Rot. Bonds2

About 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane

1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane (PubChem CID 144775289) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
PubChem CID144775289
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
SMILESCC.Cc1ccc(-n2nccn2)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H19N5O.C2H6/c1-12-3-4-14(20-17-6-7-18-20)13(11-12)15(21)19-9-2-5-16-8-10-19;1-2/h3-4,6-7,11,16H,2,5,8-10H2,1H3;1-2H3
InChIKeyHEYZHRXDIDTRMF-UHFFFAOYSA-N
XLogP2.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
imidazol-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118869797
[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432826

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane?
The IUPAC name of 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane (CID 144775289) is 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane.
What is the SMILES notation for 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane?
The canonical SMILES for 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane is CC.Cc1ccc(-n2nccn2)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane?
The InChIKey is HEYZHRXDIDTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.C2H6/c1-12-3-4-14(20-17-6-7-18-20)13(11-12)15(21)19-9-2-5-16-8-10-19;1-2/h3-4,6-7,11,16H,2,5,8-10H2,1H3;1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane?
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane has a molecular weight of 315.42 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane is sourced from PubChem (CID 144775289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).