4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide

C13H12N6O4 — CID 155903283

IUPAC4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)C(C(=O)Nc2cccc(-c3cn[nH]n3)c2)C(O)N1
InChIInChI=1S/C13H12N6O4/c20-10(9-11(21)16-13(23)17-12(9)22)15-7-3-1-2-6(4-7)8-5-14-19-18-8/h1-5,9,11,21H,(H,15,20)(H,14,18,19)(H2,16,17,22,23)
InChIKeyBYXLSAISCNJIPM-UHFFFAOYSA-N
MW316.28 g/mol
LogP-0.82
Rot. Bonds3

About 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide

4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (PubChem CID 155903283) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
PubChem CID155903283
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)C(C(=O)Nc2cccc(-c3cn[nH]n3)c2)C(O)N1
InChIInChI=1S/C13H12N6O4/c20-10(9-11(21)16-13(23)17-12(9)22)15-7-3-1-2-6(4-7)8-5-14-19-18-8/h1-5,9,11,21H,(H,15,20)(H,14,18,19)(H2,16,17,22,23)
InChIKeyBYXLSAISCNJIPM-UHFFFAOYSA-N
XLogP-0.82
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(2H-triazol-4-yl)phenyl]carbamic acid
CID 69051190
2-fluoro-2-methyl-N-[3-(2H-triazol-4-yl)phenyl]propanamide
CID 162443217
4-hydroxy-2,6-dioxo-N-[4-[5-(trifluoromethyl)-2H-triazol-4-yl]phenyl]-1,3-diazinane-5-carboxamide
CID 155903286
3-(cyclopropylsulfonylamino)-N-[3-(2H-triazol-4-yl)phenyl]benzamide
CID 146148800
2-[[3-(3,4-difluorophenyl)phenyl]carbamoyl]-4-(2H-triazol-4-yl)benzoic acid
CID 175860756
N-[3-(1H-pyrazol-4-yl)phenyl]cyclopropanecarboxamide
CID 166188841
N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134157564
N-[3-(1H-imidazol-5-yl)phenyl]cyclopentanecarboxamide
CID 110668538
N-(3-bromophenyl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 25465837
N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
CID 139526446
1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320990
2-oxo-N-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-4-carboxamide
CID 103763580

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The IUPAC name of 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide (CID 155903283) is 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is O=C1NC(=O)C(C(=O)Nc2cccc(-c3cn[nH]n3)c2)C(O)N1.
What is the InChIKey of 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
The InChIKey is BYXLSAISCNJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c20-10(9-11(21)16-13(23)17-12(9)22)15-7-3-1-2-6(4-7)8-5-14-19-18-8/h1-5,9,11,21H,(H,15,20)(H,14,18,19)(H2,16,17,22,23).
What are the key properties of 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide?
4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide has a molecular weight of 316.28 g/mol, XLogP of -0.82, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6-dioxo-N-[3-(2H-triazol-4-yl)phenyl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 155903283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).