methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

C12H14BrN3O2S — CID 102643932

IUPACmethyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(Br)cs2)c1C(C)C
InChIInChI=1S/C12H14BrN3O2S/c1-7(2)11-10(12(17)18-3)14-15-16(11)5-9-4-8(13)6-19-9/h4,6-7H,5H2,1-3H3
InChIKeyBTNNLTZXBACVLM-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.06
Rot. Bonds4

About methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643932) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643932
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Namemethyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(Br)cs2)c1C(C)C
InChIInChI=1S/C12H14BrN3O2S/c1-7(2)11-10(12(17)18-3)14-15-16(11)5-9-4-8(13)6-19-9/h4,6-7H,5H2,1-3H3
InChIKeyBTNNLTZXBACVLM-UHFFFAOYSA-N
XLogP3.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643932) is methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cc(Br)cs2)c1C(C)C.
What is the InChIKey of methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is BTNNLTZXBACVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-7(2)11-10(12(17)18-3)14-15-16(11)5-9-4-8(13)6-19-9/h4,6-7H,5H2,1-3H3.
What are the key properties of methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 344.23 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).