ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate

C15H20N4O2 — CID 82195040

IUPACethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
SMILESCCCc1c(CN)nnn1-c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H20N4O2/c1-3-5-14-13(10-16)17-18-19(14)12-8-6-11(7-9-12)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyYCRADHWIUAXXHN-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.86
Rot. Bonds6

About ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate

ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate (PubChem CID 82195040) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
PubChem CID82195040
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nameethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
SMILESCCCc1c(CN)nnn1-c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H20N4O2/c1-3-5-14-13(10-16)17-18-19(14)12-8-6-11(7-9-12)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3
InChIKeyYCRADHWIUAXXHN-UHFFFAOYSA-N
XLogP1.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
CID 82195645
[1-(4-chlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82200808
[1-(4-phenoxyphenyl)-5-propyltriazol-4-yl]methanamine
CID 94938513
propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195625
[1-(3,5-dichlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82196629
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
ethyl 4-(5-amino-3-butylpyrazol-1-yl)benzoate
CID 143256280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate (CID 82195040) is ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate is CCCc1c(CN)nnn1-c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate?
The InChIKey is YCRADHWIUAXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-5-14-13(10-16)17-18-19(14)12-8-6-11(7-9-12)15(20)21-4-2/h6-9H,3-5,10,16H2,1-2H3.
What are the key properties of ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate?
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate is sourced from PubChem (CID 82195040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).