methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate

C14H17N3O2 — CID 59913408

IUPACmethyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCCCCc1nc(-c2ccc(C(=O)OC)cc2)n[nH]1
InChIInChI=1S/C14H17N3O2/c1-3-4-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(18)19-2/h6-9H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyXGDDOWVDTMUYHY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate

methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 59913408) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID59913408
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCCCCc1nc(-c2ccc(C(=O)OC)cc2)n[nH]1
InChIInChI=1S/C14H17N3O2/c1-3-4-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(18)19-2/h6-9H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyXGDDOWVDTMUYHY-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate (CID 59913408) is methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate is CCCCc1nc(-c2ccc(C(=O)OC)cc2)n[nH]1.
What is the InChIKey of methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is XGDDOWVDTMUYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(18)19-2/h6-9H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate?
methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-butyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 59913408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).