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

C12H17N5O3 — CID 114388391

IUPAC1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(NC(=O)N2CCC(C(=O)O)C2C)nc1C
InChIInChI=1S/C12H17N5O3/c1-6-7(2)15-16-11(13-6)14-12(20)17-5-4-9(8(17)3)10(18)19/h8-9H,4-5H2,1-3H3,(H,18,19)(H,13,14,16,20)
InChIKeyJPHIEWCBIHLOGF-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.82
Rot. Bonds2

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

1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 114388391) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID114388391
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(NC(=O)N2CCC(C(=O)O)C2C)nc1C
InChIInChI=1S/C12H17N5O3/c1-6-7(2)15-16-11(13-6)14-12(20)17-5-4-9(8(17)3)10(18)19/h8-9H,4-5H2,1-3H3,(H,18,19)(H,13,14,16,20)
InChIKeyJPHIEWCBIHLOGF-UHFFFAOYSA-N
XLogP0.82
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.82
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)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 114388391) is 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is Cc1nnc(NC(=O)N2CCC(C(=O)O)C2C)nc1C.
What is the InChIKey of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JPHIEWCBIHLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-6-7(2)15-16-11(13-6)14-12(20)17-5-4-9(8(17)3)10(18)19/h8-9H,4-5H2,1-3H3,(H,18,19)(H,13,14,16,20).
What are the key properties of 1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.82, 2 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)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114388391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).