2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid

C12H19N5O3 — CID 114388435

IUPAC2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)nc1C
InChIInChI=1S/C12H19N5O3/c1-6-7(2)16-17-10(13-6)15-11(20)14-8(9(18)19)12(3,4)5/h8H,1-5H3,(H,18,19)(H2,13,14,15,17,20)
InChIKeySLOHOKQZFZREBD-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.11
Rot. Bonds3

About 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 114388435) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID114388435
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)nc1C
InChIInChI=1S/C12H19N5O3/c1-6-7(2)16-17-10(13-6)15-11(20)14-8(9(18)19)12(3,4)5/h8H,1-5H3,(H,18,19)(H2,13,14,15,17,20)
InChIKeySLOHOKQZFZREBD-UHFFFAOYSA-N
XLogP1.11
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 114388435) is 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1nnc(NC(=O)NC(C(=O)O)C(C)(C)C)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is SLOHOKQZFZREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-6-7(2)16-17-10(13-6)15-11(20)14-8(9(18)19)12(3,4)5/h8H,1-5H3,(H,18,19)(H2,13,14,15,17,20).
What are the key properties of 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 281.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114388435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).