2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

C17H20N6O — CID 94128284

IUPAC2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESC[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cncn1
InChIInChI=1S/C17H20N6O/c1-14(23-13-19-12-20-23)17(24)22-8-4-7-21(9-10-22)16-6-3-2-5-15(16)11-18/h2-3,5-6,12-14H,4,7-10H2,1H3/t14-/m0/s1
InChIKeyCZUCNIDYUJPZIQ-AWEZNQCLSA-N
MW324.39 g/mol
LogP1.45
Rot. Bonds3

About 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94128284) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94128284
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESC[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cncn1
InChIInChI=1S/C17H20N6O/c1-14(23-13-19-12-20-23)17(24)22-8-4-7-21(9-10-22)16-6-3-2-5-15(16)11-18/h2-3,5-6,12-14H,4,7-10H2,1H3/t14-/m0/s1
InChIKeyCZUCNIDYUJPZIQ-AWEZNQCLSA-N
XLogP1.45
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate
CID 70719736
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824808
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 56813037
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-(2-cyanophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 112835144

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 94128284) is 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cncn1.
What is the InChIKey of 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is CZUCNIDYUJPZIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6O/c1-14(23-13-19-12-20-23)17(24)22-8-4-7-21(9-10-22)16-6-3-2-5-15(16)11-18/h2-3,5-6,12-14H,4,7-10H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 324.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94128284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).