5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one

C13H18N6O — CID 136812257

IUPAC5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(N3CCCNCC3)n[nH]2)c[nH]1
InChIInChI=1S/C13H18N6O/c1-9-7-11(20)10(8-15-9)12-16-13(18-17-12)19-5-2-3-14-4-6-19/h7-8,14H,2-6H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyHPJSEWITDJFAQJ-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.27
Rot. Bonds2

About 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one

5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one (PubChem CID 136812257) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
PubChem CID136812257
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(-c2nc(N3CCCNCC3)n[nH]2)c[nH]1
InChIInChI=1S/C13H18N6O/c1-9-7-11(20)10(8-15-9)12-16-13(18-17-12)19-5-2-3-14-4-6-19/h7-8,14H,2-6H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyHPJSEWITDJFAQJ-UHFFFAOYSA-N
XLogP0.27
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one (CID 136812257) is 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(-c2nc(N3CCCNCC3)n[nH]2)c[nH]1.
What is the InChIKey of 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one?
The InChIKey is HPJSEWITDJFAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9-7-11(20)10(8-15-9)12-16-13(18-17-12)19-5-2-3-14-4-6-19/h7-8,14H,2-6H2,1H3,(H,15,20)(H,16,17,18).
What are the key properties of 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one?
5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one has a molecular weight of 274.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 136812257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).