1-tert-butyl-5-iodotriazole

C6H10IN3 — CID 164527742

IUPAC1-tert-butyl-5-iodotriazole
SMILESCC(C)(C)n1nncc1I
InChIInChI=1S/C6H10IN3/c1-6(2,3)10-5(7)4-8-9-10/h4H,1-3H3
InChIKeyIUSXSWCKDCKQSC-UHFFFAOYSA-N
MW251.07 g/mol
LogP1.64
Rot. Bonds

About 1-tert-butyl-5-iodotriazole

1-tert-butyl-5-iodotriazole (PubChem CID 164527742) has the molecular formula C6H10IN3 and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-tert-butyl-5-iodotriazole.

Molecular Properties

Compound Name1-tert-butyl-5-iodotriazole
PubChem CID164527742
Molecular FormulaC6H10IN3
Molecular Weight251.07 g/mol
Exact Mass250.99
IUPAC Name1-tert-butyl-5-iodotriazole
SMILESCC(C)(C)n1nncc1I
InChIInChI=1S/C6H10IN3/c1-6(2,3)10-5(7)4-8-9-10/h4H,1-3H3
InChIKeyIUSXSWCKDCKQSC-UHFFFAOYSA-N
XLogP1.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-iodopyrazole
CID 83382816
1-hydroxy-5-iodotriazole
CID 118247492
1-tert-butyl-3,5-diiodo-1,2,4-triazole
CID 146379254
1-(3-tert-butyltriazol-4-yl)-N-methylheptan-4-amine
CID 130284878
1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
CID 146379217
1-tert-butyl-5-iodopyrazole-4-carbaldehyde
CID 146379454
3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
CID 164527758
2-tert-butyl-4,5-dimethylpyridazin-3-one
CID 58336945
5-tert-butyl-1-hydroxytriazole
CID 58507521
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
1-tert-butyl-2-iodo-5-methylimidazole
CID 146378417
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-iodotriazole?
The IUPAC name of 1-tert-butyl-5-iodotriazole (CID 164527742) is 1-tert-butyl-5-iodotriazole.
What is the SMILES notation for 1-tert-butyl-5-iodotriazole?
The canonical SMILES for 1-tert-butyl-5-iodotriazole is CC(C)(C)n1nncc1I.
What is the InChIKey of 1-tert-butyl-5-iodotriazole?
The InChIKey is IUSXSWCKDCKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3/c1-6(2,3)10-5(7)4-8-9-10/h4H,1-3H3.
What are the key properties of 1-tert-butyl-5-iodotriazole?
1-tert-butyl-5-iodotriazole has a molecular weight of 251.07 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-iodotriazole is sourced from PubChem (CID 164527742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).