2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol

C6H10IN3O — CID 144730657

IUPAC2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(I)Cn1cncn1
InChIInChI=1S/C6H10IN3O/c1-2-6(7,11)3-10-5-8-4-9-10/h4-5,11H,2-3H2,1H3
InChIKeyQVSGZNMEVLKLLX-UHFFFAOYSA-N
MW267.07 g/mol
LogP0.81
Rot. Bonds3

About 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol

2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 144730657) has the molecular formula C6H10IN3O and a molecular weight of 267.07 g/mol. Its IUPAC name is 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID144730657
Molecular FormulaC6H10IN3O
Molecular Weight267.07 g/mol
Exact Mass266.99
IUPAC Name2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(I)Cn1cncn1
InChIInChI=1S/C6H10IN3O/c1-2-6(7,11)3-10-5-8-4-9-10/h4-5,11H,2-3H2,1H3
InChIKeyQVSGZNMEVLKLLX-UHFFFAOYSA-N
XLogP0.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 144730657) is 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol is CCC(O)(I)Cn1cncn1.
What is the InChIKey of 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QVSGZNMEVLKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3O/c1-2-6(7,11)3-10-5-8-4-9-10/h4-5,11H,2-3H2,1H3.
What are the key properties of 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 267.07 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 144730657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).