ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate

C15H18ClN3O2 — CID 103106239

IUPACethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-3-5-13-14(15(20)21-4-2)17-18-19(13)10-11-6-8-12(16)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyKPLWBXHOUWWRQL-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.11
Rot. Bonds6

About ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103106239) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103106239
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-3-5-13-14(15(20)21-4-2)17-18-19(13)10-11-6-8-12(16)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyKPLWBXHOUWWRQL-UHFFFAOYSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106126
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
ethyl 1-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyltriazole-4-carboxylate
CID 103106164
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106187
ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate (CID 103106239) is ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is KPLWBXHOUWWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-5-13-14(15(20)21-4-2)17-18-19(13)10-11-6-8-12(16)9-7-11/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).