3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide

C5H9ClIN3 — CID 132891317

IUPAC3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide
SMILESCc1n(C)nc(Cl)[n+]1C.[I-]
InChIInChI=1S/C5H9ClN3.HI/c1-4-8(2)5(6)7-9(4)3;/h1-3H3;1H/q+1;/p-1
InChIKeyXCEUPBIXDHJUOD-UHFFFAOYSA-M
MW273.50 g/mol
LogP-2.79
Rot. Bonds

About 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide

3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide (PubChem CID 132891317) has the molecular formula C5H9ClIN3 and a molecular weight of 273.50 g/mol. Its IUPAC name is 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide
PubChem CID132891317
Molecular FormulaC5H9ClIN3
Molecular Weight273.50 g/mol
Exact Mass272.95
IUPAC Name3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide
SMILESCc1n(C)nc(Cl)[n+]1C.[I-]
InChIInChI=1S/C5H9ClN3.HI/c1-4-8(2)5(6)7-9(4)3;/h1-3H3;1H/q+1;/p-1
InChIKeyXCEUPBIXDHJUOD-UHFFFAOYSA-M
XLogP-2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.50
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-1H-1,2,4-triazol-3-amine
CID 307976
3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole
CID 13103100
3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole
CID 23462358
1,3-dimethyl-1H-1,2,4-triazol-5-amine
CID 307975
4H-1,2,4-Triazole, 3-bromo-4,5-dimethyl-
CID 143389
3-chloro-4,5-dimethyl-4H-1,2,4-triazole
CID 143390
3-bromo-1,5-dimethyl-1H-1,2,4-triazole
CID 143394
1H-1,2,4-Triazole, 5-bromo-1,3-dimethyl-
CID 143396
dimethyl-4H-1,2,4-triazol-3-amine hydroiodide
CID 12252711
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide?
The IUPAC name of 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide (CID 132891317) is 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide is Cc1n(C)nc(Cl)[n+]1C.[I-].
What is the InChIKey of 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide?
The InChIKey is XCEUPBIXDHJUOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9ClN3.HI/c1-4-8(2)5(6)7-9(4)3;/h1-3H3;1H/q+1;/p-1.
What are the key properties of 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide?
3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide has a molecular weight of 273.50 g/mol, XLogP of -2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 132891317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).