1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one

C10H15N5O2 — CID 62046983

IUPAC1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)n1cncn1
InChIInChI=1S/C10H15N5O2/c1-8(15-7-11-6-13-15)10(17)14-4-2-9(16)12-3-5-14/h6-8H,2-5H2,1H3,(H,12,16)
InChIKeySNNNRIHNHUSUQF-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.81
Rot. Bonds2

About 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one

1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 62046983) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID62046983
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)n1cncn1
InChIInChI=1S/C10H15N5O2/c1-8(15-7-11-6-13-15)10(17)14-4-2-9(16)12-3-5-14/h6-8H,2-5H2,1H3,(H,12,16)
InChIKeySNNNRIHNHUSUQF-UHFFFAOYSA-N
XLogP-0.81
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
1-(4-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 63259105
1-[2-(benzimidazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046817
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
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-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 112816166
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
2-amino-4-[4-[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137125628
(2S)-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 99982325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one (CID 62046983) is 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one is CC(C(=O)N1CCNC(=O)CC1)n1cncn1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is SNNNRIHNHUSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-8(15-7-11-6-13-15)10(17)14-4-2-9(16)12-3-5-14/h6-8H,2-5H2,1H3,(H,12,16).
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one?
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 237.26 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).