1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H25N7O — CID 137341935

IUPAC1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H25N7O/c24-16(3-1-7-23-15-18-13-19-23)22-6-2-5-20(11-12-22)9-10-21-8-4-17-14-21/h4,8,13-15H,1-3,5-7,9-12H2
InChIKeyMIIRDLJZPBXRCG-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.49
Rot. Bonds7

About 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 137341935) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID137341935
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H25N7O/c24-16(3-1-7-23-15-18-13-19-23)22-6-2-5-20(11-12-22)9-10-21-8-4-17-14-21/h4,8,13-15H,1-3,5-7,9-12H2
InChIKeyMIIRDLJZPBXRCG-UHFFFAOYSA-N
XLogP0.49
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
4-imidazol-1-yl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 118761204
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-2-pyrazol-1-ylethanone
CID 90533365
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
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-[(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
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 71788571
1-(2-pyrrolidin-1-ylethyl)imidazole
CID 19964498

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 137341935) is 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCN(CCn2ccnc2)CC1.
What is the InChIKey of 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is MIIRDLJZPBXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c24-16(3-1-7-23-15-18-13-19-23)22-6-2-5-20(11-12-22)9-10-21-8-4-17-14-21/h4,8,13-15H,1-3,5-7,9-12H2.
What are the key properties of 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 331.42 g/mol, XLogP of 0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 137341935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).