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

C12H16N6O2 — CID 166337292

IUPAC2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(Cn2cc(C3CCC(=O)CC3)nn2)[nH]c1=O
InChIInChI=1S/C12H16N6O2/c1-17-12(20)13-11(15-17)7-18-6-10(14-16-18)8-2-4-9(19)5-3-8/h6,8H,2-5,7H2,1H3,(H,13,15,20)
InChIKeyPHWYUJJKJRYBFR-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.03
Rot. Bonds3

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

2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one (PubChem CID 166337292) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one
PubChem CID166337292
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(Cn2cc(C3CCC(=O)CC3)nn2)[nH]c1=O
InChIInChI=1S/C12H16N6O2/c1-17-12(20)13-11(15-17)7-18-6-10(14-16-18)8-2-4-9(19)5-3-8/h6,8H,2-5,7H2,1H3,(H,13,15,20)
InChIKeyPHWYUJJKJRYBFR-UHFFFAOYSA-N
XLogP-0.03
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one (CID 166337292) is 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one is Cn1nc(Cn2cc(C3CCC(=O)CC3)nn2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is PHWYUJJKJRYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-17-12(20)13-11(15-17)7-18-6-10(14-16-18)8-2-4-9(19)5-3-8/h6,8H,2-5,7H2,1H3,(H,13,15,20).
What are the key properties of 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 276.30 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-oxocyclohexyl)triazol-1-yl]methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166337292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).