[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium

C12H12N7O3+ — CID 176831046

About [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium

[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium (PubChem CID 176831046) has the molecular formula C12H12N7O3+ and a molecular weight of 302.27 g/mol. Its IUPAC name is [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
• PubChem CID: 176831046
• Molecular Formula: C12H12N7O3+
• Molecular Weight: 302.27 g/mol
• Exact Mass: 302.10
• IUPAC Name: [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
• SMILES: C#[N+]c1cnc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)nn1
• InChI: InChI=1S/C12H11N7O3/c1-13-9-5-15-10(19-18-9)11(20)17-8(12(21)22-2)3-7-4-14-6-16-7/h1,4-6,8H,3H2,2H3,(H-,14,16,17,20)/p+1/t8-/m1/s1
• InChIKey: DACSHEWSLOYHPZ-MRVPVSSYSA-O
• XLogP: -0.30
• TPSA: 127.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.27
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium?

The IUPAC name of [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium (CID 176831046) is [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium.

What is the SMILES notation for [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium?

The canonical SMILES for [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium is C#[N+]c1cnc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)nn1.

What is the InChIKey of [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium?

The InChIKey is DACSHEWSLOYHPZ-MRVPVSSYSA-O. The full InChI is InChI=1S/C12H11N7O3/c1-13-9-5-15-10(19-18-9)11(20)17-8(12(21)22-2)3-7-4-14-6-16-7/h1,4-6,8H,3H2,2H3,(H-,14,16,17,20)/p+1/t8-/m1/s1.

What are the key properties of [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium?

[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium has a molecular weight of 302.27 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium is sourced from PubChem (CID 176831046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).