6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole

C13H14IN5 — CID 79785413

IUPAC6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole
SMILESCCCn1ncnc1Cn1ncc2ccc(I)cc21
InChIInChI=1S/C13H14IN5/c1-2-5-18-13(15-9-17-18)8-19-12-6-11(14)4-3-10(12)7-16-19/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyYUOGIOXRUZIVFM-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.69
Rot. Bonds4

About 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole

6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole (PubChem CID 79785413) has the molecular formula C13H14IN5 and a molecular weight of 367.19 g/mol. Its IUPAC name is 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole.

Molecular Properties

Compound Name6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole
PubChem CID79785413
Molecular FormulaC13H14IN5
Molecular Weight367.19 g/mol
Exact Mass367.03
IUPAC Name6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole
SMILESCCCn1ncnc1Cn1ncc2ccc(I)cc21
InChIInChI=1S/C13H14IN5/c1-2-5-18-13(15-9-17-18)8-19-12-6-11(14)4-3-10(12)7-16-19/h3-4,6-7,9H,2,5,8H2,1H3
InChIKeyYUOGIOXRUZIVFM-UHFFFAOYSA-N
XLogP2.69
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole?
The IUPAC name of 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole (CID 79785413) is 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole.
What is the SMILES notation for 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole?
The canonical SMILES for 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole is CCCn1ncnc1Cn1ncc2ccc(I)cc21.
What is the InChIKey of 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole?
The InChIKey is YUOGIOXRUZIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5/c1-2-5-18-13(15-9-17-18)8-19-12-6-11(14)4-3-10(12)7-16-19/h3-4,6-7,9H,2,5,8H2,1H3.
What are the key properties of 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole?
6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole has a molecular weight of 367.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indazole is sourced from PubChem (CID 79785413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).