7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one

C21H17N5O2 — CID 134131261

IUPAC7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(Cn3cc(-c4nc5ccccc5n4C)nn3)cc(=O)oc2c1
InChIInChI=1S/C21H17N5O2/c1-13-7-8-15-14(10-20(27)28-19(15)9-13)11-26-12-17(23-24-26)21-22-16-5-3-4-6-18(16)25(21)2/h3-10,12H,11H2,1-2H3
InChIKeyQCHANZZJRZXVQO-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.29
Rot. Bonds3

About 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 134131261) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
PubChem CID134131261
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(Cn3cc(-c4nc5ccccc5n4C)nn3)cc(=O)oc2c1
InChIInChI=1S/C21H17N5O2/c1-13-7-8-15-14(10-20(27)28-19(15)9-13)11-26-12-17(23-24-26)21-22-16-5-3-4-6-18(16)25(21)2/h3-10,12H,11H2,1-2H3
InChIKeyQCHANZZJRZXVQO-UHFFFAOYSA-N
XLogP3.29
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one (CID 134131261) is 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one is Cc1ccc2c(Cn3cc(-c4nc5ccccc5n4C)nn3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is QCHANZZJRZXVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-7-8-15-14(10-20(27)28-19(15)9-13)11-26-12-17(23-24-26)21-22-16-5-3-4-6-18(16)25(21)2/h3-10,12H,11H2,1-2H3.
What are the key properties of 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 371.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 134131261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).