1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone

C17H20ClN5O2 — CID 78827255

IUPAC1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-12-19-16(20-23(12)15-6-4-14(18)5-7-15)17(25)22-9-3-8-21(10-11-22)13(2)24/h4-7H,3,8-11H2,1-2H3
InChIKeyDZMFTJWLGVKYLP-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.92
Rot. Bonds2

About 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 78827255) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID78827255
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H20ClN5O2/c1-12-19-16(20-23(12)15-6-4-14(18)5-7-15)17(25)22-9-3-8-21(10-11-22)13(2)24/h4-7H,3,8-11H2,1-2H3
InChIKeyDZMFTJWLGVKYLP-UHFFFAOYSA-N
XLogP1.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone 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

1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 34839657
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 87030566
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 17434566
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 78827255) is 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DZMFTJWLGVKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-12-19-16(20-23(12)15-6-4-14(18)5-7-15)17(25)22-9-3-8-21(10-11-22)13(2)24/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 361.83 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78827255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).