1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid

C13H20N4O2 — CID 114785935

IUPAC1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nnc(NC2(C(=O)O)CCC(C)CC2)nc1C
InChIInChI=1S/C13H20N4O2/c1-8-4-6-13(7-5-8,11(18)19)15-12-14-9(2)10(3)16-17-12/h8H,4-7H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVHLZLXJFJHZSTK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.93
Rot. Bonds3

About 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 114785935) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID114785935
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nnc(NC2(C(=O)O)CCC(C)CC2)nc1C
InChIInChI=1S/C13H20N4O2/c1-8-4-6-13(7-5-8,11(18)19)15-12-14-9(2)10(3)16-17-12/h8H,4-7H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVHLZLXJFJHZSTK-UHFFFAOYSA-N
XLogP1.93
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 114785935) is 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid is Cc1nnc(NC2(C(=O)O)CCC(C)CC2)nc1C.
What is the InChIKey of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VHLZLXJFJHZSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8-4-6-13(7-5-8,11(18)19)15-12-14-9(2)10(3)16-17-12/h8H,4-7H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114785935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).