1-(4-methylphenyl)triazole-4-carbonyl chloride

C10H8ClN3O — CID 71320958

IUPAC1-(4-methylphenyl)triazole-4-carbonyl chloride
SMILESCc1ccc(-n2cc(C(=O)Cl)nn2)cc1
InChIInChI=1S/C10H8ClN3O/c1-7-2-4-8(5-3-7)14-6-9(10(11)15)12-13-14/h2-6H,1H3
InChIKeyMDFVYLFAKRQRQZ-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.95
Rot. Bonds2

About 1-(4-methylphenyl)triazole-4-carbonyl chloride

1-(4-methylphenyl)triazole-4-carbonyl chloride (PubChem CID 71320958) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)triazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(4-methylphenyl)triazole-4-carbonyl chloride
PubChem CID71320958
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-(4-methylphenyl)triazole-4-carbonyl chloride
SMILESCc1ccc(-n2cc(C(=O)Cl)nn2)cc1
InChIInChI=1S/C10H8ClN3O/c1-7-2-4-8(5-3-7)14-6-9(10(11)15)12-13-14/h2-6H,1H3
InChIKeyMDFVYLFAKRQRQZ-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.95
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 1-(4-methylphenyl)triazole-4-carbonyl chloride?
The IUPAC name of 1-(4-methylphenyl)triazole-4-carbonyl chloride (CID 71320958) is 1-(4-methylphenyl)triazole-4-carbonyl chloride.
What is the SMILES notation for 1-(4-methylphenyl)triazole-4-carbonyl chloride?
The canonical SMILES for 1-(4-methylphenyl)triazole-4-carbonyl chloride is Cc1ccc(-n2cc(C(=O)Cl)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)triazole-4-carbonyl chloride?
The InChIKey is MDFVYLFAKRQRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-7-2-4-8(5-3-7)14-6-9(10(11)15)12-13-14/h2-6H,1H3.
What are the key properties of 1-(4-methylphenyl)triazole-4-carbonyl chloride?
1-(4-methylphenyl)triazole-4-carbonyl chloride has a molecular weight of 221.65 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)triazole-4-carbonyl chloride is sourced from PubChem (CID 71320958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).