1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide

C14H20N6O4 — CID 155551387

IUPAC1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCn1cnc(C(=O)NO)n1
InChIInChI=1S/C14H20N6O4/c1-10-8-11(21)18(2)14(23)20(10)7-5-3-4-6-19-9-15-12(16-19)13(22)17-24/h8-9,24H,3-7H2,1-2H3,(H,17,22)
InChIKeyXFBLGDNJQFJJID-UHFFFAOYSA-N
MW336.35 g/mol
LogP-0.56
Rot. Bonds7

About 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide

1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide (PubChem CID 155551387) has the molecular formula C14H20N6O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
PubChem CID155551387
Molecular FormulaC14H20N6O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCn1cnc(C(=O)NO)n1
InChIInChI=1S/C14H20N6O4/c1-10-8-11(21)18(2)14(23)20(10)7-5-3-4-6-19-9-15-12(16-19)13(22)17-24/h8-9,24H,3-7H2,1-2H3,(H,17,22)
InChIKeyXFBLGDNJQFJJID-UHFFFAOYSA-N
XLogP-0.56
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide (CID 155551387) is 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide is Cc1cc(=O)n(C)c(=O)n1CCCCCn1cnc(C(=O)NO)n1.
What is the InChIKey of 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The InChIKey is XFBLGDNJQFJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4/c1-10-8-11(21)18(2)14(23)20(10)7-5-3-4-6-19-9-15-12(16-19)13(22)17-24/h8-9,24H,3-7H2,1-2H3,(H,17,22).
What are the key properties of 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide has a molecular weight of 336.35 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-N-hydroxy-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155551387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).