6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione

C14H12N4O3 — CID 39337508

IUPAC6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESC#CCn1c(=O)nc2n1C(=O)N(c1ccc(OC)cc1)C2
InChIInChI=1S/C14H12N4O3/c1-3-8-17-13(19)15-12-9-16(14(20)18(12)17)10-4-6-11(21-2)7-5-10/h1,4-7H,8-9H2,2H3
InChIKeySNBGTJSFUBNYTQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.67
Rot. Bonds3

About 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione

6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione (PubChem CID 39337508) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
PubChem CID39337508
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
SMILESC#CCn1c(=O)nc2n1C(=O)N(c1ccc(OC)cc1)C2
InChIInChI=1S/C14H12N4O3/c1-3-8-17-13(19)15-12-9-16(14(20)18(12)17)10-4-6-11(21-2)7-5-10/h1,4-7H,8-9H2,2H3
InChIKeySNBGTJSFUBNYTQ-UHFFFAOYSA-N
XLogP0.67
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetonitrile
CID 39347906
6-(4-methoxyphenyl)-3-methyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 16767058
6-(4-methoxyphenyl)-3-(3-phenylpropyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 51049294
6-(3-methoxyphenyl)-3-(2-oxopropyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45496212
6-(4-chlorophenyl)-3-ethyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 45492457
6-(3-methoxyphenyl)-3-(3-methylbutyl)-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 52897925
3-(3-methylbut-2-enyl)-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 51048480
4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
CID 52900785
methyl 2-[6-(3-methylphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]acetate
CID 39337051
3-[(2-methylphenyl)methyl]-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 39309324
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
N-[(2-chlorophenyl)methyl]-2-[6-(4-methoxyphenyl)-3,5-dioxo-7H-imidazo[5,1-c][1,2,4]triazol-2-yl]acetamide
CID 46948861

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The IUPAC name of 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione (CID 39337508) is 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione is C#CCn1c(=O)nc2n1C(=O)N(c1ccc(OC)cc1)C2.
What is the InChIKey of 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
The InChIKey is SNBGTJSFUBNYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-3-8-17-13(19)15-12-9-16(14(20)18(12)17)10-4-6-11(21-2)7-5-10/h1,4-7H,8-9H2,2H3.
What are the key properties of 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione?
6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione has a molecular weight of 284.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-prop-2-ynyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione is sourced from PubChem (CID 39337508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).