ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

C15H18BrN3O2 — CID 103105270

IUPACethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(Br)cc2)c1C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-4-21-15(20)13-14(10(2)3)19(18-17-13)9-11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyNCPLHKQRTHJTRA-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.39
Rot. Bonds5

About ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105270) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105270
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nameethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(Br)cc2)c1C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-4-21-15(20)13-14(10(2)3)19(18-17-13)9-11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyNCPLHKQRTHJTRA-UHFFFAOYSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 94943355
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 1-(2-ethyl-2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105311
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105270) is ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(Br)cc2)c1C(C)C.
What is the InChIKey of ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is NCPLHKQRTHJTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-4-21-15(20)13-14(10(2)3)19(18-17-13)9-11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).