[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone

C16H18ClN3O2 — CID 42730436

IUPAC[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
SMILESCCCCOc1nc(-c2ccc(Cl)cc2)n(C(=O)C2CC2)n1
InChIInChI=1S/C16H18ClN3O2/c1-2-3-10-22-16-18-14(11-6-8-13(17)9-7-11)20(19-16)15(21)12-4-5-12/h6-9,12H,2-5,10H2,1H3
InChIKeyBMYSTGLORCWUAI-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.83
Rot. Bonds6

About [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone

[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone (PubChem CID 42730436) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
PubChem CID42730436
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
SMILESCCCCOc1nc(-c2ccc(Cl)cc2)n(C(=O)C2CC2)n1
InChIInChI=1S/C16H18ClN3O2/c1-2-3-10-22-16-18-14(11-6-8-13(17)9-7-11)20(19-16)15(21)12-4-5-12/h6-9,12H,2-5,10H2,1H3
InChIKeyBMYSTGLORCWUAI-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone (CID 42730436) is [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone is CCCCOc1nc(-c2ccc(Cl)cc2)n(C(=O)C2CC2)n1.
What is the InChIKey of [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone?
The InChIKey is BMYSTGLORCWUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-2-3-10-22-16-18-14(11-6-8-13(17)9-7-11)20(19-16)15(21)12-4-5-12/h6-9,12H,2-5,10H2,1H3.
What are the key properties of [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone?
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone has a molecular weight of 319.79 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 42730436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).