1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C12H16N6O2 — CID 97314656

IUPAC1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(=O)n(C)c1)c1nncn1C
InChIInChI=1S/C12H16N6O2/c1-8(11-16-13-7-18(11)3)14-12(20)15-9-4-5-10(19)17(2)6-9/h4-8H,1-3H3,(H2,14,15,20)/t8-/m1/s1
InChIKeyHOUBCHVFFOGYMG-MRVPVSSYSA-N
MW276.30 g/mol
LogP0.40
Rot. Bonds3

About 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97314656) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97314656
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(=O)n(C)c1)c1nncn1C
InChIInChI=1S/C12H16N6O2/c1-8(11-16-13-7-18(11)3)14-12(20)15-9-4-5-10(19)17(2)6-9/h4-8H,1-3H3,(H2,14,15,20)/t8-/m1/s1
InChIKeyHOUBCHVFFOGYMG-MRVPVSSYSA-N
XLogP0.40
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 97314656) is 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@@H](NC(=O)Nc1ccc(=O)n(C)c1)c1nncn1C.
What is the InChIKey of 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HOUBCHVFFOGYMG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8(11-16-13-7-18(11)3)14-12(20)15-9-4-5-10(19)17(2)6-9/h4-8H,1-3H3,(H2,14,15,20)/t8-/m1/s1.
What are the key properties of 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 276.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxo-3-pyridinyl)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97314656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).