butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate

C16H19N3O4 — CID 94939997

IUPACbutyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C=O)c2COC)c1
InChIInChI=1S/C16H19N3O4/c1-3-4-8-23-16(21)12-6-5-7-13(9-12)19-15(11-22-2)14(10-20)17-18-19/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyYPMZEVRWXQWTQJ-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.18
Rot. Bonds8

About butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate

butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate (PubChem CID 94939997) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
PubChem CID94939997
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namebutyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C=O)c2COC)c1
InChIInChI=1S/C16H19N3O4/c1-3-4-8-23-16(21)12-6-5-7-13(9-12)19-15(11-22-2)14(10-20)17-18-19/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyYPMZEVRWXQWTQJ-UHFFFAOYSA-N
XLogP2.18
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
butyl 3-carbamoylbenzoate
CID 112725414
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate?
The IUPAC name of butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate (CID 94939997) is butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate.
What is the SMILES notation for butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate?
The canonical SMILES for butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate is CCCCOC(=O)c1cccc(-n2nnc(C=O)c2COC)c1.
What is the InChIKey of butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate?
The InChIKey is YPMZEVRWXQWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-4-8-23-16(21)12-6-5-7-13(9-12)19-15(11-22-2)14(10-20)17-18-19/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate?
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate has a molecular weight of 317.35 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 94939997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).