1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride

C14H19Cl2N5O — CID 119418188

IUPAC1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(-n2cncn2)c1)N1CCCNCC1
InChIInChI=1S/C14H17N5O.2ClH/c20-14(18-7-2-5-15-6-8-18)12-3-1-4-13(9-12)19-11-16-10-17-19;;/h1,3-4,9-11,15H,2,5-8H2;2*1H
InChIKeyQXYFRVXEKVBUOA-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.55
Rot. Bonds2

About 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride

1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride (PubChem CID 119418188) has the molecular formula C14H19Cl2N5O and a molecular weight of 344.25 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
PubChem CID119418188
Molecular FormulaC14H19Cl2N5O
Molecular Weight344.25 g/mol
Exact Mass343.10
IUPAC Name1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(-n2cncn2)c1)N1CCCNCC1
InChIInChI=1S/C14H17N5O.2ClH/c20-14(18-7-2-5-15-6-8-18)12-3-1-4-13(9-12)19-11-16-10-17-19;;/h1,3-4,9-11,15H,2,5-8H2;2*1H
InChIKeyQXYFRVXEKVBUOA-UHFFFAOYSA-N
XLogP1.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124590395
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 166294695
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938
(3-imidazol-1-ylphenyl)-piperazin-1-ylmethanone
CID 164591408
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 120813520
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride (CID 119418188) is 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cccc(-n2cncn2)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
The InChIKey is QXYFRVXEKVBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O.2ClH/c20-14(18-7-2-5-15-6-8-18)12-3-1-4-13(9-12)19-11-16-10-17-19;;/h1,3-4,9-11,15H,2,5-8H2;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride has a molecular weight of 344.25 g/mol, XLogP of 1.55, 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-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119418188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).