3-iodo-1-(3-methoxypropyl)-1,2,4-triazole

C6H10IN3O — CID 79784716

IUPAC3-iodo-1-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnc(I)n1
InChIInChI=1S/C6H10IN3O/c1-11-4-2-3-10-5-8-6(7)9-10/h5H,2-4H2,1H3
InChIKeyFNEPFDPNZCWBAT-UHFFFAOYSA-N
MW267.07 g/mol
LogP0.92
Rot. Bonds4

About 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole

3-iodo-1-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 79784716) has the molecular formula C6H10IN3O and a molecular weight of 267.07 g/mol. Its IUPAC name is 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-iodo-1-(3-methoxypropyl)-1,2,4-triazole
PubChem CID79784716
Molecular FormulaC6H10IN3O
Molecular Weight267.07 g/mol
Exact Mass266.99
IUPAC Name3-iodo-1-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnc(I)n1
InChIInChI=1S/C6H10IN3O/c1-11-4-2-3-10-5-8-6(7)9-10/h5H,2-4H2,1H3
InChIKeyFNEPFDPNZCWBAT-UHFFFAOYSA-N
XLogP0.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole (CID 79784716) is 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnc(I)n1.
What is the InChIKey of 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is FNEPFDPNZCWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3O/c1-11-4-2-3-10-5-8-6(7)9-10/h5H,2-4H2,1H3.
What are the key properties of 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole?
3-iodo-1-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 267.07 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 79784716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).