1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

C19H25N5O2 — CID 122571295

IUPAC1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCCCn1ncnc1-c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H25N5O2/c1-3-9-24-18(20-14-21-24)16-5-7-17(8-6-16)19(26)23-11-4-10-22(12-13-23)15(2)25/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyULNKDYVPMWEARM-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.05
Rot. Bonds4

About 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 122571295) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID122571295
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCCCn1ncnc1-c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H25N5O2/c1-3-9-24-18(20-14-21-24)16-5-7-17(8-6-16)19(26)23-11-4-10-22(12-13-23)15(2)25/h5-8,14H,3-4,9-13H2,1-2H3
InChIKeyULNKDYVPMWEARM-UHFFFAOYSA-N
XLogP2.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-ethyl-1,2,4-triazol-3-yl)phenyl]methanone
CID 136587756
4-(2-ethyl-1,2,4-triazol-3-yl)benzamide
CID 91531944
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(1-methyltetrazol-5-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 71688433
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
[4-(1-methyltetrazol-5-yl)phenyl]-piperidin-1-ylmethanone
CID 71688434
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
4-(4-acetylpiperazine-1-carbonyl)-N,N-diethylbenzamide
CID 109046463
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 122571295) is 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is CCCn1ncnc1-c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ULNKDYVPMWEARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-9-24-18(20-14-21-24)16-5-7-17(8-6-16)19(26)23-11-4-10-22(12-13-23)15(2)25/h5-8,14H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 355.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-propyl-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 122571295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).