1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione

C19H16N4O2 — CID 135373371

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H16N4O2/c1-13-7-8-17-16(9-13)18(24)19(25)23(17)12-15-11-22(21-20-15)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyQYXPEWPVAURROC-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.36
Rot. Bonds4

About 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione

1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione (PubChem CID 135373371) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione
PubChem CID135373371
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H16N4O2/c1-13-7-8-17-16(9-13)18(24)19(25)23(17)12-15-11-22(21-20-15)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyQYXPEWPVAURROC-UHFFFAOYSA-N
XLogP2.36
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44251554
CID 44251554
CID 57389971
CID 57389971
CID 71681680
CID 71681680
CID 73352182
CID 73352182
CID 76327995
CID 76327995
CID 650744
CID 650744
CID 16033359
CID 16033359
CID 70682355
CID 70682355
CID 70682356
CID 70682356
CID 70684439
CID 70684439
CID 70684441
CID 70684441
CID 70690763
CID 70690763

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione (CID 135373371) is 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione?
The InChIKey is QYXPEWPVAURROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-13-7-8-17-16(9-13)18(24)19(25)23(17)12-15-11-22(21-20-15)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione?
1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione has a molecular weight of 332.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 135373371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).