5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one

C14H15IN4O — CID 79788049

IUPAC5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one
SMILESCCCn1ncnc1CN1C(=O)Cc2cc(I)ccc21
InChIInChI=1S/C14H15IN4O/c1-2-5-19-13(16-9-17-19)8-18-12-4-3-11(15)6-10(12)7-14(18)20/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyPQTKRRHJEDIKEG-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.38
Rot. Bonds4

About 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one

5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one (PubChem CID 79788049) has the molecular formula C14H15IN4O and a molecular weight of 382.21 g/mol. Its IUPAC name is 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one
PubChem CID79788049
Molecular FormulaC14H15IN4O
Molecular Weight382.21 g/mol
Exact Mass382.03
IUPAC Name5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one
SMILESCCCn1ncnc1CN1C(=O)Cc2cc(I)ccc21
InChIInChI=1S/C14H15IN4O/c1-2-5-19-13(16-9-17-19)8-18-12-4-3-11(15)6-10(12)7-14(18)20/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyPQTKRRHJEDIKEG-UHFFFAOYSA-N
XLogP2.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one?
The IUPAC name of 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one (CID 79788049) is 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one.
What is the SMILES notation for 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one?
The canonical SMILES for 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one is CCCn1ncnc1CN1C(=O)Cc2cc(I)ccc21.
What is the InChIKey of 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one?
The InChIKey is PQTKRRHJEDIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O/c1-2-5-19-13(16-9-17-19)8-18-12-4-3-11(15)6-10(12)7-14(18)20/h3-4,6,9H,2,5,7-8H2,1H3.
What are the key properties of 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one?
5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one has a molecular weight of 382.21 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3H-indol-2-one is sourced from PubChem (CID 79788049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).