[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid

C16H25N7O3 — CID 154919565

IUPAC[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
SMILESCCn1ncnc1CN1CCCN(C(=O)c2nc[nH]c2C)CC1.O=CO
InChIInChI=1S/C15H23N7O.CH2O2/c1-3-22-13(17-11-19-22)9-20-5-4-6-21(8-7-20)15(23)14-12(2)16-10-18-14;2-1-3/h10-11H,3-9H2,1-2H3,(H,16,18);1H,(H,2,3)
InChIKeyRZUQIVPJYPDKRE-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.38
Rot. Bonds4

About [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid (PubChem CID 154919565) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
PubChem CID154919565
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid
SMILESCCn1ncnc1CN1CCCN(C(=O)c2nc[nH]c2C)CC1.O=CO
InChIInChI=1S/C15H23N7O.CH2O2/c1-3-22-13(17-11-19-22)9-20-5-4-6-21(8-7-20)15(23)14-12(2)16-10-18-14;2-1-3/h10-11H,3-9H2,1-2H3,(H,16,18);1H,(H,2,3)
InChIKeyRZUQIVPJYPDKRE-UHFFFAOYSA-N
XLogP0.38
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
(5-methyl-1H-imidazol-4-yl)-[4-[(2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134701801
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 138808363
(5-methyl-1H-imidazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 131943447
(5-methyl-1H-imidazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70775138
6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine
CID 77087305
2,2-dimethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 171335468
1-(5-methyl-1H-imidazole-4-carbonyl)piperidine-4-carboxamide
CID 110683912
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 99957532
1,4-bis[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepane
CID 101485956
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid?
The IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid (CID 154919565) is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid.
What is the SMILES notation for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid?
The canonical SMILES for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid is CCn1ncnc1CN1CCCN(C(=O)c2nc[nH]c2C)CC1.O=CO.
What is the InChIKey of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid?
The InChIKey is RZUQIVPJYPDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O.CH2O2/c1-3-22-13(17-11-19-22)9-20-5-4-6-21(8-7-20)15(23)14-12(2)16-10-18-14;2-1-3/h10-11H,3-9H2,1-2H3,(H,16,18);1H,(H,2,3).
What are the key properties of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid?
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid has a molecular weight of 363.42 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone;formic acid is sourced from PubChem (CID 154919565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).