1-butan-2-ylchromeno[3,4-d]triazol-4-one

C13H13N3O2 — CID 3145905

IUPAC1-butan-2-ylchromeno[3,4-d]triazol-4-one
SMILESCCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H13N3O2/c1-3-8(2)16-12-9-6-4-5-7-10(9)18-13(17)11(12)14-15-16/h4-8H,3H2,1-2H3
InChIKeyQBGFQEMBIAXCGJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.51
Rot. Bonds2

About 1-butan-2-ylchromeno[3,4-d]triazol-4-one

1-butan-2-ylchromeno[3,4-d]triazol-4-one (PubChem CID 3145905) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-butan-2-ylchromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-butan-2-ylchromeno[3,4-d]triazol-4-one
PubChem CID3145905
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-butan-2-ylchromeno[3,4-d]triazol-4-one
SMILESCCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIInChI=1S/C13H13N3O2/c1-3-8(2)16-12-9-6-4-5-7-10(9)18-13(17)11(12)14-15-16/h4-8H,3H2,1-2H3
InChIKeyQBGFQEMBIAXCGJ-UHFFFAOYSA-N
XLogP2.51
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylchromeno[3,4-d]triazol-4-one
CID 805720
1-(2-Methylphenyl)chromeno[3,4-d]triazol-4-one
CID 3241794
(1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-(1-methylethyl)-
CID 55657
1-sec-butylchromeno[3,4-d]imidazol-4(1H)-one
CID 2842825
1-(4-methylphenyl)chromeno[3,4-d][1,2,3]triazol-4(1H)-one
CID 3241020
1-Benzyl-3-methylchromeno[3,4-d]pyrazol-4-one
CID 145952775
ethyl (4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetate
CID 3241146
1-(2-Hydroxyethyl)chromeno[3,4-d]triazol-4-one
CID 2254951
1-Propyl-1H-5-oxa-1,2,3-triaza-cyclopenta[a]naphthalen-4-one
CID 829142
1-(2-Methylpropyl)chromeno[3,4-d]triazol-4-one
CID 797423
1-Propan-2-ylchromeno[3,4-d]triazol-4-one
CID 845298
1-Pentyl-1H,4H-chromeno[3,4-D][1,2,3]triazol-4-one
CID 3145906

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylchromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-butan-2-ylchromeno[3,4-d]triazol-4-one (CID 3145905) is 1-butan-2-ylchromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-butan-2-ylchromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-butan-2-ylchromeno[3,4-d]triazol-4-one is CCC(C)n1nnc2c(=O)oc3ccccc3c21.
What is the InChIKey of 1-butan-2-ylchromeno[3,4-d]triazol-4-one?
The InChIKey is QBGFQEMBIAXCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-3-8(2)16-12-9-6-4-5-7-10(9)18-13(17)11(12)14-15-16/h4-8H,3H2,1-2H3.
What are the key properties of 1-butan-2-ylchromeno[3,4-d]triazol-4-one?
1-butan-2-ylchromeno[3,4-d]triazol-4-one has a molecular weight of 243.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylchromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 3145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).