3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide

C13H16N6O2 — CID 62807912

IUPAC3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C13H16N6O2/c1-7(2)11(20)15-8-4-3-5-9(6-8)16-12(21)10-17-13(14)19-18-10/h3-7H,1-2H3,(H,15,20)(H,16,21)(H3,14,17,18,19)
InChIKeyHLGMAHSZTXXAHB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.23
Rot. Bonds4

About 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807912) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807912
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C13H16N6O2/c1-7(2)11(20)15-8-4-3-5-9(6-8)16-12(21)10-17-13(14)19-18-10/h3-7H,1-2H3,(H,15,20)(H,16,21)(H3,14,17,18,19)
InChIKeyHLGMAHSZTXXAHB-UHFFFAOYSA-N
XLogP1.23
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 62807912) is 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide is CC(C)C(=O)Nc1cccc(NC(=O)c2nc(N)n[nH]2)c1.
What is the InChIKey of 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is HLGMAHSZTXXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-7(2)11(20)15-8-4-3-5-9(6-8)16-12(21)10-17-13(14)19-18-10/h3-7H,1-2H3,(H,15,20)(H,16,21)(H3,14,17,18,19).
What are the key properties of 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2-methylpropanoylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).