7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one

C21H17N6O2+ — CID 102058620

IUPAC7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one
SMILESCc1nn(-c2ccc3cc(-n4c[n+](C)cn4)c(=O)oc3c2)nc1-c1ccccc1
InChIInChI=1S/C21H17N6O2/c1-14-20(15-6-4-3-5-7-15)24-27(23-14)17-9-8-16-10-18(21(28)29-19(16)11-17)26-13-25(2)12-22-26/h3-13H,1-2H3/q+1
InChIKeyJWOOZBMXTLWYNV-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.36
Rot. Bonds3

About 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one

7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one (PubChem CID 102058620) has the molecular formula C21H17N6O2+ and a molecular weight of 385.41 g/mol. Its IUPAC name is 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one.

Molecular Properties

Compound Name7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one
PubChem CID102058620
Molecular FormulaC21H17N6O2+
Molecular Weight385.41 g/mol
Exact Mass385.14
IUPAC Name7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one
SMILESCc1nn(-c2ccc3cc(-n4c[n+](C)cn4)c(=O)oc3c2)nc1-c1ccccc1
InChIInChI=1S/C21H17N6O2/c1-14-20(15-6-4-3-5-7-15)24-27(23-14)17-9-8-16-10-18(21(28)29-19(16)11-17)26-13-25(2)12-22-26/h3-13H,1-2H3/q+1
InChIKeyJWOOZBMXTLWYNV-UHFFFAOYSA-N
XLogP2.36
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one?
The IUPAC name of 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one (CID 102058620) is 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one.
What is the SMILES notation for 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one?
The canonical SMILES for 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one is Cc1nn(-c2ccc3cc(-n4c[n+](C)cn4)c(=O)oc3c2)nc1-c1ccccc1.
What is the InChIKey of 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one?
The InChIKey is JWOOZBMXTLWYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N6O2/c1-14-20(15-6-4-3-5-7-15)24-27(23-14)17-9-8-16-10-18(21(28)29-19(16)11-17)26-13-25(2)12-22-26/h3-13H,1-2H3/q+1.
What are the key properties of 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one?
7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one has a molecular weight of 385.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-5-phenyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one is sourced from PubChem (CID 102058620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).