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

C13H18N6O4 — CID 155515669

IUPAC1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCc1cc(=O)n(C)c(=O)n1CCCCn1cnc(C(=O)NO)n1
InChIInChI=1S/C13H18N6O4/c1-9-7-10(20)17(2)13(22)19(9)6-4-3-5-18-8-14-11(15-18)12(21)16-23/h7-8,23H,3-6H2,1-2H3,(H,16,21)
InChIKeyJNCNQQXLFVMLFZ-UHFFFAOYSA-N
MW322.33 g/mol
LogP-0.95
Rot. Bonds6

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

1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide (PubChem CID 155515669) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
PubChem CID155515669
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide
SMILESCc1cc(=O)n(C)c(=O)n1CCCCn1cnc(C(=O)NO)n1
InChIInChI=1S/C13H18N6O4/c1-9-7-10(20)17(2)13(22)19(9)6-4-3-5-18-8-14-11(15-18)12(21)16-23/h7-8,23H,3-6H2,1-2H3,(H,16,21)
InChIKeyJNCNQQXLFVMLFZ-UHFFFAOYSA-N
XLogP-0.95
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-0.95
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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Related Compounds

CID 155551387
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CID 55037876
CID 55037876
CID 62117340
CID 62117340
CID 63332256
CID 63332256
CID 65600486
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CID 65606676
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CID 65606880
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CID 65606882

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide (CID 155515669) is 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide is Cc1cc(=O)n(C)c(=O)n1CCCCn1cnc(C(=O)NO)n1.
What is the InChIKey of 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
The InChIKey is JNCNQQXLFVMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-9-7-10(20)17(2)13(22)19(9)6-4-3-5-18-8-14-11(15-18)12(21)16-23/h7-8,23H,3-6H2,1-2H3,(H,16,21).
What are the key properties of 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide?
1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide has a molecular weight of 322.33 g/mol, XLogP of -0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)butyl]-N-hydroxy-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155515669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).