4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one

C8H14N6O — CID 102887534

IUPAC4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2n[nH]c(N)n2)CC1=O
InChIInChI=1S/C8H14N6O/c1-13-3-2-4-14(5-6(13)15)8-10-7(9)11-12-8/h2-5H2,1H3,(H3,9,10,11,12)
InChIKeyKXXYYVUTEPIEER-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.94
Rot. Bonds1

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

4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102887534) has the molecular formula C8H14N6O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102887534
Molecular FormulaC8H14N6O
Molecular Weight210.24 g/mol
Exact Mass210.12
IUPAC Name4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2n[nH]c(N)n2)CC1=O
InChIInChI=1S/C8H14N6O/c1-13-3-2-4-14(5-6(13)15)8-10-7(9)11-12-8/h2-5H2,1H3,(H3,9,10,11,12)
InChIKeyKXXYYVUTEPIEER-UHFFFAOYSA-N
XLogP-0.94
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891441
4-(6-aminopyrazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102846599
3-(3,3-dimethylpiperidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 66277116
4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887852
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 155290360
4-(6-hydrazinylpyrazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102887981
3-(3,4-dimethylpyrrolidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 79187063
3-(3-ethylpiperidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 66276249
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidine-3-carboxylic acid
CID 112708500
3-(4-ethylazepan-1-yl)-1H-1,2,4-triazol-5-amine
CID 66277764
3-(8-azaspiro[4.5]decan-8-yl)-1H-1,2,4-triazol-5-amine
CID 66276897
4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887789

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one (CID 102887534) is 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2n[nH]c(N)n2)CC1=O.
What is the InChIKey of 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is KXXYYVUTEPIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O/c1-13-3-2-4-14(5-6(13)15)8-10-7(9)11-12-8/h2-5H2,1H3,(H3,9,10,11,12).
What are the key properties of 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one?
4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 210.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).