(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C12H19N5O2 — CID 94044390

IUPAC(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)n2cncn2)CC1
InChIInChI=1S/C12H19N5O2/c1-10(17-9-13-8-14-17)12(19)16-5-3-4-15(6-7-16)11(2)18/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyPHCMOCJRZBIILL-SNVBAGLBSA-N
MW265.32 g/mol
LogP-0.08
Rot. Bonds2

About (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94044390) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94044390
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)[C@@H](C)n2cncn2)CC1
InChIInChI=1S/C12H19N5O2/c1-10(17-9-13-8-14-17)12(19)16-5-3-4-15(6-7-16)11(2)18/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyPHCMOCJRZBIILL-SNVBAGLBSA-N
XLogP-0.08
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824808
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-(4-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 63259105
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 60978671
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 94044390) is (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(=O)N1CCCN(C(=O)[C@@H](C)n2cncn2)CC1.
What is the InChIKey of (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is PHCMOCJRZBIILL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-10(17-9-13-8-14-17)12(19)16-5-3-4-15(6-7-16)11(2)18/h8-10H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 265.32 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94044390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).