ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate

C14H18BrN3O2S — CID 103108151

IUPACethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(Br)cs2)c1CC(C)C
InChIInChI=1S/C14H18BrN3O2S/c1-4-20-14(19)13-12(5-9(2)3)18(17-16-13)7-11-6-10(15)8-21-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyHMODFZGRSCGFSZ-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.53
Rot. Bonds6

About ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108151) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108151
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Nameethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(Br)cs2)c1CC(C)C
InChIInChI=1S/C14H18BrN3O2S/c1-4-20-14(19)13-12(5-9(2)3)18(17-16-13)7-11-6-10(15)8-21-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyHMODFZGRSCGFSZ-UHFFFAOYSA-N
XLogP3.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643932
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 1-[(5-bromothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106126
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
1-[(4-bromothiophen-2-yl)methyl]-5-propyltriazol-4-amine
CID 79542088

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108151) is ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cc(Br)cs2)c1CC(C)C.
What is the InChIKey of ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is HMODFZGRSCGFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-4-20-14(19)13-12(5-9(2)3)18(17-16-13)7-11-6-10(15)8-21-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).