5-iodo-1-methyltriazole

C3H4IN3 — CID 53249938

IUPAC5-iodo-1-methyltriazole
SMILESCn1nncc1I
InChIInChI=1S/C3H4IN3/c1-7-3(4)2-5-6-7/h2H,1H3
InChIKeyRRRKYKMVUDVTHC-UHFFFAOYSA-N
MW208.99 g/mol
LogP0.42
Rot. Bonds

About 5-iodo-1-methyltriazole

5-iodo-1-methyltriazole (PubChem CID 53249938) has the molecular formula C3H4IN3 and a molecular weight of 208.99 g/mol. Its IUPAC name is 5-iodo-1-methyltriazole.

Molecular Properties

Compound Name5-iodo-1-methyltriazole
PubChem CID53249938
Molecular FormulaC3H4IN3
Molecular Weight208.99 g/mol
Exact Mass208.94
IUPAC Name5-iodo-1-methyltriazole
SMILESCn1nncc1I
InChIInChI=1S/C3H4IN3/c1-7-3(4)2-5-6-7/h2H,1H3
InChIKeyRRRKYKMVUDVTHC-UHFFFAOYSA-N
XLogP0.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 50.42
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-Methyl-1H-1,2,3-triazole
CID 140119
5-Bromo-1-methyl-1H-1,2,3-triazole
CID 10702131
1-ethenyl-1H-1,2,3-triazole
CID 11309474
5-chloro-1-methyl-1H-1,2,3-triazole
CID 21410031
4-iodo-1-methyl-1H-1,2,3-triazole
CID 89777727
4-iodo-1-(propan-2-yl)-1H-1,2,3-triazole
CID 126684262
1-(3-Iodoprop-2-ynyl)triazole
CID 497112
1-(2,3,3-Triiodoallyl)triazole
CID 497114
1-Amino-3-methyl-1,2,3-triazolium iodide
CID 11160466
1-Ethyl-1H-1,2,3-triazole
CID 10887837
4-Fluoro-1-methyltriazole
CID 68179593
1-(Fluoromethyl)triazole
CID 68716695

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyltriazole?
The IUPAC name of 5-iodo-1-methyltriazole (CID 53249938) is 5-iodo-1-methyltriazole.
What is the SMILES notation for 5-iodo-1-methyltriazole?
The canonical SMILES for 5-iodo-1-methyltriazole is Cn1nncc1I.
What is the InChIKey of 5-iodo-1-methyltriazole?
The InChIKey is RRRKYKMVUDVTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4IN3/c1-7-3(4)2-5-6-7/h2H,1H3.
What are the key properties of 5-iodo-1-methyltriazole?
5-iodo-1-methyltriazole has a molecular weight of 208.99 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyltriazole is sourced from PubChem (CID 53249938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).