3-methyltriazole-4-carbonyl chloride

C4H4ClN3O — CID 119095890

IUPAC3-methyltriazole-4-carbonyl chloride
SMILESCn1nncc1C(=O)Cl
InChIInChI=1S/C4H4ClN3O/c1-8-3(4(5)9)2-6-7-8/h2H,1H3
InChIKeyDRUYAGIBBLZADX-UHFFFAOYSA-N
MW145.55 g/mol
LogP0.19
Rot. Bonds1

About 3-methyltriazole-4-carbonyl chloride

3-methyltriazole-4-carbonyl chloride (PubChem CID 119095890) has the molecular formula C4H4ClN3O and a molecular weight of 145.55 g/mol. Its IUPAC name is 3-methyltriazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-methyltriazole-4-carbonyl chloride
PubChem CID119095890
Molecular FormulaC4H4ClN3O
Molecular Weight145.55 g/mol
Exact Mass145.00
IUPAC Name3-methyltriazole-4-carbonyl chloride
SMILESCn1nncc1C(=O)Cl
InChIInChI=1S/C4H4ClN3O/c1-8-3(4(5)9)2-6-7-8/h2H,1H3
InChIKeyDRUYAGIBBLZADX-UHFFFAOYSA-N
XLogP0.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyltriazole-4-carbonyl chloride?
The IUPAC name of 3-methyltriazole-4-carbonyl chloride (CID 119095890) is 3-methyltriazole-4-carbonyl chloride.
What is the SMILES notation for 3-methyltriazole-4-carbonyl chloride?
The canonical SMILES for 3-methyltriazole-4-carbonyl chloride is Cn1nncc1C(=O)Cl.
What is the InChIKey of 3-methyltriazole-4-carbonyl chloride?
The InChIKey is DRUYAGIBBLZADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O/c1-8-3(4(5)9)2-6-7-8/h2H,1H3.
What are the key properties of 3-methyltriazole-4-carbonyl chloride?
3-methyltriazole-4-carbonyl chloride has a molecular weight of 145.55 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyltriazole-4-carbonyl chloride is sourced from PubChem (CID 119095890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).