3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C17H27N7O — CID 134703052

IUPAC3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)n(C)c1C
InChIInChI=1S/C17H27N7O/c1-14-15(2)21(3)16(20-14)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,4-11H2,1-3H3
InChIKeyMSTYJJKYYBYEBS-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.75
Rot. Bonds5

About 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134703052) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134703052
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)n(C)c1C
InChIInChI=1S/C17H27N7O/c1-14-15(2)21(3)16(20-14)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,4-11H2,1-3H3
InChIKeyMSTYJJKYYBYEBS-UHFFFAOYSA-N
XLogP0.75
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134698674
(1-methylpiperidin-3-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134708975
1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 135104698
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 138382090
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51305771
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
4-propan-2-yl-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
CID 58395091
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56810666
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95337939

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134703052) is 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)n(C)c1C.
What is the InChIKey of 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MSTYJJKYYBYEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-14-15(2)21(3)16(20-14)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,4-11H2,1-3H3.
What are the key properties of 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-4-yl)-1-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134703052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).