2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid

C12H20N4O2 — CID 105362073

IUPAC2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid
SMILESCCc1nnc(NC(C(=O)O)C(C)C)nc1CC
InChIInChI=1S/C12H20N4O2/c1-5-8-9(6-2)15-16-12(13-8)14-10(7(3)4)11(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,13,14,16)
InChIKeyFYELKPDPTFCMQL-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.52
Rot. Bonds6

About 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid

2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid (PubChem CID 105362073) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid
PubChem CID105362073
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid
SMILESCCc1nnc(NC(C(=O)O)C(C)C)nc1CC
InChIInChI=1S/C12H20N4O2/c1-5-8-9(6-2)15-16-12(13-8)14-10(7(3)4)11(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,13,14,16)
InChIKeyFYELKPDPTFCMQL-UHFFFAOYSA-N
XLogP1.52
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanamide
CID 103095305
(2R)-2-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-methylbutanoic acid
CID 104919555
methyl 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]propanoate
CID 105362420
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 114388523
2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]propan-1-ol
CID 105362419
N-[(2S)-2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]propyl]-2-methylpropanamide
CID 146099011
N-tert-butyl-2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]propanamide
CID 105362793
5,6-diethyl-N-pentan-3-yl-1,2,4-triazin-3-amine
CID 105362359
3-[(5,6-diethyl-1,2,4-triazin-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114388555
2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-4-methylpentan-1-ol
CID 105362502
3-N-(5,6-diethyl-1,2,4-triazin-3-yl)butane-1,3-diamine
CID 105363517
2-cyano-N-(5,6-diethyl-1,2,4-triazin-3-yl)-3-methylbutanamide
CID 114387944

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid (CID 105362073) is 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid is CCc1nnc(NC(C(=O)O)C(C)C)nc1CC.
What is the InChIKey of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid?
The InChIKey is FYELKPDPTFCMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-8-9(6-2)15-16-12(13-8)14-10(7(3)4)11(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid?
2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid has a molecular weight of 252.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 105362073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).