1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H26N8O — CID 138806091

IUPAC1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1n[nH]c(CN2CCCN(C(=O)CCCn3cncn3)CC2)n1
InChIInChI=1S/C16H26N8O/c1-2-14-19-15(21-20-14)11-22-6-4-7-23(10-9-22)16(25)5-3-8-24-13-17-12-18-24/h12-13H,2-11H2,1H3,(H,19,20,21)
InChIKeyYMXQNUJOHFTHQF-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.47
Rot. Bonds7

About 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 138806091) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID138806091
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1n[nH]c(CN2CCCN(C(=O)CCCn3cncn3)CC2)n1
InChIInChI=1S/C16H26N8O/c1-2-14-19-15(21-20-14)11-22-6-4-7-23(10-9-22)16(25)5-3-8-24-13-17-12-18-24/h12-13H,2-11H2,1H3,(H,19,20,21)
InChIKeyYMXQNUJOHFTHQF-UHFFFAOYSA-N
XLogP0.47
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137339423
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059571
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 86797242
N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
CID 138807567
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 134036629
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 138806091) is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CCc1n[nH]c(CN2CCCN(C(=O)CCCn3cncn3)CC2)n1.
What is the InChIKey of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is YMXQNUJOHFTHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O/c1-2-14-19-15(21-20-14)11-22-6-4-7-23(10-9-22)16(25)5-3-8-24-13-17-12-18-24/h12-13H,2-11H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 346.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 138806091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).