3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid

C11H10N4O3 — CID 139227717

IUPAC3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(CNc1n[nH]c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C11H10N4O3/c16-8(7-4-2-1-3-5-7)6-12-11-13-9(10(17)18)14-15-11/h1-5H,6H2,(H,17,18)(H2,12,13,14,15)
InChIKeyDYSQZZQRTSJPKI-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.80
Rot. Bonds5

About 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid

3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 139227717) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID139227717
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(CNc1n[nH]c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C11H10N4O3/c16-8(7-4-2-1-3-5-7)6-12-11-13-9(10(17)18)14-15-11/h1-5H,6H2,(H,17,18)(H2,12,13,14,15)
InChIKeyDYSQZZQRTSJPKI-UHFFFAOYSA-N
XLogP0.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
CID 4299117
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
3-(2-oxohydrazinyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 19165053
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
2-hydroxy-6-methyl-3-(phenacylamino)benzoic acid
CID 66728197
N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110473163
3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
CID 23771252
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
2-(4-methylanilino)-1-phenylethanone
CID 4230722
2-(aminomethylamino)-1-phenylethanone
CID 59627873
2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
CID 117063605

Frequently Asked Questions

What is the IUPAC name of 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid (CID 139227717) is 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid is O=C(CNc1n[nH]c(C(=O)O)n1)c1ccccc1.
What is the InChIKey of 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is DYSQZZQRTSJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-8(7-4-2-1-3-5-7)6-12-11-13-9(10(17)18)14-15-11/h1-5H,6H2,(H,17,18)(H2,12,13,14,15).
What are the key properties of 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid?
3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 246.23 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 139227717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).