[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C19H23N7O — CID 138807905

IUPAC[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cnc(CN2CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)[nH]1
InChIInChI=1S/C19H23N7O/c1-15-11-20-18(23-15)12-24-6-3-7-25(9-8-24)19(27)16-4-2-5-17(10-16)26-13-21-22-14-26/h2,4-5,10-11,13-14H,3,6-9,12H2,1H3,(H,20,23)
InChIKeyJKISAKFHQJLSGU-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.65
Rot. Bonds4

About [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 138807905) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID138807905
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1cnc(CN2CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)[nH]1
InChIInChI=1S/C19H23N7O/c1-15-11-20-18(23-15)12-24-6-3-7-25(9-8-24)19(27)16-4-2-5-17(10-16)26-13-21-22-14-26/h2,4-5,10-11,13-14H,3,6-9,12H2,1H3,(H,20,23)
InChIKeyJKISAKFHQJLSGU-UHFFFAOYSA-N
XLogP1.65
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone 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

[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125018773
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72877183
(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138809041
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 91839385
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
2-methyl-5-[[4-(2-methylquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]-4H-1,2,4-triazol-3-one
CID 146147939
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95193570
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70786561

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 138807905) is [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is Cc1cnc(CN2CCCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)[nH]1.
What is the InChIKey of [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is JKISAKFHQJLSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-15-11-20-18(23-15)12-24-6-3-7-25(9-8-24)19(27)16-4-2-5-17(10-16)26-13-21-22-14-26/h2,4-5,10-11,13-14H,3,6-9,12H2,1H3,(H,20,23).
What are the key properties of [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 365.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 138807905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).