4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

C11H10N4O3 — CID 58012096

IUPAC4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C11H10N4O3/c16-11-13-12-10(14(11)8-4-5-8)7-2-1-3-9(6-7)15(17)18/h1-3,6,8H,4-5H2,(H,13,16)
InChIKeyMKMWIWDGHJTCQF-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.48
Rot. Bonds3

About 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 58012096) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
PubChem CID58012096
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C11H10N4O3/c16-11-13-12-10(14(11)8-4-5-8)7-2-1-3-9(6-7)15(17)18/h1-3,6,8H,4-5H2,(H,13,16)
InChIKeyMKMWIWDGHJTCQF-UHFFFAOYSA-N
XLogP1.48
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391613
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
7-naphthalen-2-yl-2-(3-nitrophenyl)-3-piperidin-4-ylimidazo[4,5-b]pyridine
CID 25212023
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one (CID 58012096) is 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MKMWIWDGHJTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-11-13-12-10(14(11)8-4-5-8)7-2-1-3-9(6-7)15(17)18/h1-3,6,8H,4-5H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 246.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).